(1Alpha,2beta,5alpha)-5-methyl-2-(1-methylethyl)cyclohexyl palmitate

CAS

96097-19-7

Catalog Number

ACM96097197

Category

Other Products

Molecular Weight

394.674000 [g/mol]

Molecular Formula

C₂₆H₅₀O₂

MSDS COA Spec Sheet

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Specification

Synonyms

EINECS 306-098-4, (1alpha,2beta,5alpha)-5-Methyl-2-(1-methylethyl)cyclohexyl palmitate, Hexadecanoic acid, 5-methyl-2-(1-methylethyl)cyclohexyl ester, (1alpha,2beta,5alpha)-, 96097-19-7

IUPAC Name

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] hexadecanoate

Canonical SMILES

CCCCCCCCCCCCCCCC(=O)OC1CC(CCC1C(C)C)C

InChI Key

VGLJQMIPINKCBI-GVAUOCQISA-N

EC Number

306-098-4

Exact Mass

394.38100

H-Bond Acceptor

H-Bond Donor

What is the molecular formula of (1alpha,2beta,5alpha)-5-methyl-2-(1-methylethyl)cyclohexyl palmitate?

The molecular formula is C26H50O2.

What is the molecular weight of (1alpha,2beta,5alpha)-5-methyl-2-(1-methylethyl)cyclohexyl palmitate?

The molecular weight is 394.7 g/mol.

When was this compound created in PubChem?

It was created on 2009-08-20.

What is the IUPAC name of this compound?

The IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] hexadecanoate.

What is the InChI of (1alpha,2beta,5alpha)-5-methyl-2-(1-methylethyl)cyclohexyl palmitate?

The InChI is InChI=1S/C26H50O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(27)28-25-21-23(4)19-20-24(25)22(2)3/h22-25H,5-21H2,1-4H3/t23-,24+,25-/m0/s1.

What is the InChIKey of this compound?

The InChIKey is VGLJQMIPINKCBI-GVAUOCQISA-N.

How many hydrogen bond acceptors are present in (1alpha,2beta,5alpha)-5-methyl-2-(1-methylethyl)cyclohexyl palmitate?

There are 2 hydrogen bond acceptors.

What is the XLogP3-AA value of this compound?

The XLogP3-AA value is 10.9.

How many rotatable bonds are present in (1alpha,2beta,5alpha)-5-methyl-2-(1-methylethyl)cyclohexyl palmitate?

There are 17 rotatable bonds.

How many defined atom stereocenters are present in this compound?

There are 3 defined atom stereocenters.

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