Nonanedioic acid 2,2-dimethylpentyl ester 1-methylcyclohexylmethyl ester

C24H44O4 — CID 129658823

IUPAC9-O-(2,2-dimethylpentyl) 1-O-[(1-methylcyclohexyl)methyl] nonanedioate
SMILESCCCC(C)(C)COC(=O)CCCCCCCC(=O)OCC1(CCCCC1)C
InChIInChI=1S/C24H44O4/c1-5-16-23(2,3)19-27-21(25)14-10-7-6-8-11-15-22(26)28-20-24(4)17-12-9-13-18-24/h5-20H2,1-4H3
InChIKeyWROBOMFKPFXTOT-UHFFFAOYSA-N
MW396.60 g/mol
LogP7.60
Rot. Bonds16

About Nonanedioic acid 2,2-dimethylpentyl ester 1-methylcyclohexylmethyl ester

Nonanedioic acid 2,2-dimethylpentyl ester 1-methylcyclohexylmethyl ester (PubChem CID 129658823) has the molecular formula C24H44O4 and a molecular weight of 396.60 g/mol. Its IUPAC name is 9-O-(2,2-dimethylpentyl) 1-O-[(1-methylcyclohexyl)methyl] nonanedioate.

Molecular Properties

Compound NameNonanedioic acid 2,2-dimethylpentyl ester 1-methylcyclohexylmethyl ester
PubChem CID129658823
Molecular FormulaC24H44O4
Molecular Weight396.60 g/mol
Exact Mass396.32
IUPAC Name9-O-(2,2-dimethylpentyl) 1-O-[(1-methylcyclohexyl)methyl] nonanedioate
SMILESCCCC(C)(C)COC(=O)CCCCCCCC(=O)OCC1(CCCCC1)C
InChIInChI=1S/C24H44O4/c1-5-16-23(2,3)19-27-21(25)14-10-7-6-8-11-15-22(26)28-20-24(4)17-12-9-13-18-24/h5-20H2,1-4H3
InChIKeyWROBOMFKPFXTOT-UHFFFAOYSA-N
XLogP7.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity450

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.60
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Nonanedioic acid 2,2-dimethylpentyl ester 1-methylcyclohexylmethyl ester?
The IUPAC name of Nonanedioic acid 2,2-dimethylpentyl ester 1-methylcyclohexylmethyl ester (CID 129658823) is 9-O-(2,2-dimethylpentyl) 1-O-[(1-methylcyclohexyl)methyl] nonanedioate.
What is the SMILES notation for Nonanedioic acid 2,2-dimethylpentyl ester 1-methylcyclohexylmethyl ester?
The canonical SMILES for Nonanedioic acid 2,2-dimethylpentyl ester 1-methylcyclohexylmethyl ester is CCCC(C)(C)COC(=O)CCCCCCCC(=O)OCC1(CCCCC1)C.
What is the InChIKey of Nonanedioic acid 2,2-dimethylpentyl ester 1-methylcyclohexylmethyl ester?
The InChIKey is WROBOMFKPFXTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O4/c1-5-16-23(2,3)19-27-21(25)14-10-7-6-8-11-15-22(26)28-20-24(4)17-12-9-13-18-24/h5-20H2,1-4H3.
What are the key properties of Nonanedioic acid 2,2-dimethylpentyl ester 1-methylcyclohexylmethyl ester?
Nonanedioic acid 2,2-dimethylpentyl ester 1-methylcyclohexylmethyl ester has a molecular weight of 396.60 g/mol, XLogP of 7.60, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Nonanedioic acid 2,2-dimethylpentyl ester 1-methylcyclohexylmethyl ester is sourced from PubChem (CID 129658823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).