CAS
898792-24-0 Purity
96%
898792-24-0 Purity
96%
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4-(2,3-Dimethoxyphenyl)-4-oxobutyric acid
CAS
898792-27-3
Catalog Number
ACM898792273
Category
Other Products
Molecular Weight
238.24
Molecular Formula
C12H14O5
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Specification
Synonyms
4-(2,3-DIMETHOXYPHENYL)-4-OXOBUTYRIC ACID
IUPAC Name
4-(2,3-dimethoxyphenyl)-4-oxobutanoic acid
Canonical SMILES
COC1=CC=CC(=C1OC)C(=O)CCC(=O)O
InChI Key
QUWHEXSRYUEKHA-UHFFFAOYSA-N
Boiling Point
406.8ºC at 760 mmHg
Flash Point
156.2ºC
Density
1.211g/cm³
Exact Mass
238.08400
H-Bond Acceptor
5
H-Bond Donor
1
What is the molecular formula of the compound with PubChem CID 24727078?
The molecular formula is C12H14O5.
When was the compound created and last modified in PubChem?
The compound was created on 2008-02-29 and last modified on 2023-12-30.
What is the IUPAC name of the compound with PubChem CID 24727078?
The IUPAC name is 4-(2,3-dimethoxyphenyl)-4-oxobutanoic acid.
What is the InChIKey of the compound?
The InChIKey of the compound is QUWHEXSRYUEKHA-UHFFFAOYSA-N.
How many Hydrogen Bond Donor Count does the compound have?
The compound has 1 Hydrogen Bond Donor Count.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value is 1.
What is the Topological Polar Surface Area of the compound?
The Topological Polar Surface Area is 72.8 Ų.
How many Rotatable Bond Count does the compound have?
The compound has 6 Rotatable Bond Count.
Is the compound canonicalized?
Yes, the compound is canonicalized.
What is the molecular weight of the compound?
The molecular weight is 238.24 g/mol.
What is the IUPAC name of the compound?
The IUPAC name is 4-(2,3-dimethoxyphenyl)-4-oxobutanoic acid.
What is the InChI of the compound?
The InChI is InChI=1S/C12H14O5/c1-16-10-5-3-4-8(12(10)17-2)9(13)6-7-11(14)15/h3-5H,6-7H2,1-2H3,(H,14,15).
What is the Canonical SMILES of the compound?
The Canonical SMILES is COC1=CC=CC(=C1OC)C(=O)CCC(=O)O.
How many hydrogen bond donor counts does the compound have?
The compound has 1 hydrogen bond donor count.
How many hydrogen bond acceptor counts does the compound have?
The compound has 5 hydrogen bond acceptor counts.
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