3,4-bis(8-methylnonoxycarbonyl)cyclohexane-1-carboxylic acid

C29H52O6 — CID 23443948

IUPAC3,4-bis(8-methylnonoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CCCCCCCOC(=O)C1CCC(C(=O)O)CC1C(=O)OCCCCCCCC(C)C
InChIInChI=1S/C29H52O6/c1-22(2)15-11-7-5-9-13-19-34-28(32)25-18-17-24(27(30)31)21-26(25)29(33)35-20-14-10-6-8-12-16-23(3)4/h22-26H,5-21H2,1-4H3,(H,30,31)
InChIKeyJLPDTKUXCKBRMW-UHFFFAOYSA-N
MW496.73 g/mol
LogP7.18
Rot. Bonds19

About 3,4-bis(8-methylnonoxycarbonyl)cyclohexane-1-carboxylic acid

3,4-bis(8-methylnonoxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 23443948) has the molecular formula C29H52O6 and a molecular weight of 496.73 g/mol. Its IUPAC name is 3,4-bis(8-methylnonoxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3,4-bis(8-methylnonoxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID23443948
Molecular FormulaC29H52O6
Molecular Weight496.73 g/mol
Exact Mass496.38
IUPAC Name3,4-bis(8-methylnonoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CCCCCCCOC(=O)C1CCC(C(=O)O)CC1C(=O)OCCCCCCCC(C)C
InChIInChI=1S/C29H52O6/c1-22(2)15-11-7-5-9-13-19-34-28(32)25-18-17-24(27(30)31)21-26(25)29(33)35-20-14-10-6-8-12-16-23(3)4/h22-26H,5-21H2,1-4H3,(H,30,31)
InChIKeyJLPDTKUXCKBRMW-UHFFFAOYSA-N
XLogP7.18
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.73
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3,4-bis(8-methylnonoxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3,4-bis(8-methylnonoxycarbonyl)cyclohexane-1-carboxylic acid (CID 23443948) is 3,4-bis(8-methylnonoxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3,4-bis(8-methylnonoxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3,4-bis(8-methylnonoxycarbonyl)cyclohexane-1-carboxylic acid is CC(C)CCCCCCCOC(=O)C1CCC(C(=O)O)CC1C(=O)OCCCCCCCC(C)C.
What is the InChIKey of 3,4-bis(8-methylnonoxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is JLPDTKUXCKBRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O6/c1-22(2)15-11-7-5-9-13-19-34-28(32)25-18-17-24(27(30)31)21-26(25)29(33)35-20-14-10-6-8-12-16-23(3)4/h22-26H,5-21H2,1-4H3,(H,30,31).
What are the key properties of 3,4-bis(8-methylnonoxycarbonyl)cyclohexane-1-carboxylic acid?
3,4-bis(8-methylnonoxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 496.73 g/mol, XLogP of 7.18, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(8-methylnonoxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 23443948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).