CAS
898792-44-4 Purity
96%
898792-44-4 Purity
96%
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5-(2,6-Dimethoxyphenyl)-5-oxovaleric acid
CAS
898792-47-7
Catalog Number
ACM898792477
Category
Other Products
Molecular Weight
252.26
Molecular Formula
C13H16O5
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Specification
Synonyms
5-(2,6-DIMETHOXYPHENYL)-5-OXOVALERIC ACID
IUPAC Name
5-(2,6-dimethoxyphenyl)-5-oxopentanoic acid
Canonical SMILES
COC1=C(C(=CC=C1)OC)C(=O)CCCC(=O)O
InChI Key
KPTWCLPZKPCJCX-UHFFFAOYSA-N
Boiling Point
448.4ºC at 760 mmHg
Flash Point
170.6ºC
Density
1.183g/cm³
Exact Mass
252.10000
H-Bond Acceptor
5
H-Bond Donor
1
What is the molecular formula of the compound?
The molecular formula of the compound is C13H16O5.
When was the compound created and last modified?
The compound was created on February 29, 2008, and last modified on December 30, 2023.
What is the IUPAC name of the compound?
The IUPAC name of the compound is 5-(2,6-dimethoxyphenyl)-5-oxopentanoic acid.
What is the InChI of the compound?
The InChI of the compound is InChI=1S/C13H16O5/c1-17-10-6-4-7-11(18-2)13(10)9(14)5-3-8-12(15)16/h4,6-7H,3,5,8H2,1-2H3,(H,15,16).
What is the molecular weight of the compound?
The molecular weight of the compound is 252.26 g/mol.
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 of the compound is 1.3.
What is the topological polar surface area of the compound?
The topological polar surface area of the compound is 72.8 Å2.
How many rotatable bond counts does the compound have?
The compound has 7 rotatable bond counts.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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