1,2-bis(5-cyclopropylpentyl)cyclohexane-1,4-dicarboxylic acid

C24H40O4 — CID 88835065

IUPAC1,2-bis(5-cyclopropylpentyl)cyclohexane-1,4-dicarboxylic acid
SMILESO=C(O)C1CCC(CCCCCC2CC2)(C(=O)O)C(CCCCCC2CC2)C1
InChIInChI=1S/C24H40O4/c25-22(26)20-14-16-24(23(27)28,15-6-2-4-8-19-12-13-19)21(17-20)9-5-1-3-7-18-10-11-18/h18-21H,1-17H2,(H,25,26)(H,27,28)
InChIKeySQIISJMAAZHZQC-UHFFFAOYSA-N
MW392.58 g/mol
LogP6.28
Rot. Bonds14

About 1,2-bis(5-cyclopropylpentyl)cyclohexane-1,4-dicarboxylic acid

1,2-bis(5-cyclopropylpentyl)cyclohexane-1,4-dicarboxylic acid (PubChem CID 88835065) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is 1,2-bis(5-cyclopropylpentyl)cyclohexane-1,4-dicarboxylic acid.

Molecular Properties

Compound Name1,2-bis(5-cyclopropylpentyl)cyclohexane-1,4-dicarboxylic acid
PubChem CID88835065
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name1,2-bis(5-cyclopropylpentyl)cyclohexane-1,4-dicarboxylic acid
SMILESO=C(O)C1CCC(CCCCCC2CC2)(C(=O)O)C(CCCCCC2CC2)C1
InChIInChI=1S/C24H40O4/c25-22(26)20-14-16-24(23(27)28,15-6-2-4-8-19-12-13-19)21(17-20)9-5-1-3-7-18-10-11-18/h18-21H,1-17H2,(H,25,26)(H,27,28)
InChIKeySQIISJMAAZHZQC-UHFFFAOYSA-N
XLogP6.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1,2-bis(5-cyclopropylpentyl)cyclohexane-1,4-dicarboxylic acid?
The IUPAC name of 1,2-bis(5-cyclopropylpentyl)cyclohexane-1,4-dicarboxylic acid (CID 88835065) is 1,2-bis(5-cyclopropylpentyl)cyclohexane-1,4-dicarboxylic acid.
What is the SMILES notation for 1,2-bis(5-cyclopropylpentyl)cyclohexane-1,4-dicarboxylic acid?
The canonical SMILES for 1,2-bis(5-cyclopropylpentyl)cyclohexane-1,4-dicarboxylic acid is O=C(O)C1CCC(CCCCCC2CC2)(C(=O)O)C(CCCCCC2CC2)C1.
What is the InChIKey of 1,2-bis(5-cyclopropylpentyl)cyclohexane-1,4-dicarboxylic acid?
The InChIKey is SQIISJMAAZHZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O4/c25-22(26)20-14-16-24(23(27)28,15-6-2-4-8-19-12-13-19)21(17-20)9-5-1-3-7-18-10-11-18/h18-21H,1-17H2,(H,25,26)(H,27,28).
What are the key properties of 1,2-bis(5-cyclopropylpentyl)cyclohexane-1,4-dicarboxylic acid?
1,2-bis(5-cyclopropylpentyl)cyclohexane-1,4-dicarboxylic acid has a molecular weight of 392.58 g/mol, XLogP of 6.28, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(5-cyclopropylpentyl)cyclohexane-1,4-dicarboxylic acid is sourced from PubChem (CID 88835065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).