4-(16-methylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid

C26H48O4 — CID 141262658

IUPAC4-(16-methylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCC(CCCCCCCCC(C)C)OC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C26H48O4/c1-4-5-6-12-15-24(16-13-10-8-7-9-11-14-21(2)3)30-26(29)23-19-17-22(18-20-23)25(27)28/h21-24H,4-20H2,1-3H3,(H,27,28)
InChIKeyBQAACKIYOKWDCC-UHFFFAOYSA-N
MW424.67 g/mol
LogP7.54
Rot. Bonds17

About 4-(16-methylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid

4-(16-methylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 141262658) has the molecular formula C26H48O4 and a molecular weight of 424.67 g/mol. Its IUPAC name is 4-(16-methylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(16-methylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID141262658
Molecular FormulaC26H48O4
Molecular Weight424.67 g/mol
Exact Mass424.36
IUPAC Name4-(16-methylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCC(CCCCCCCCC(C)C)OC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C26H48O4/c1-4-5-6-12-15-24(16-13-10-8-7-9-11-14-21(2)3)30-26(29)23-19-17-22(18-20-23)25(27)28/h21-24H,4-20H2,1-3H3,(H,27,28)
InChIKeyBQAACKIYOKWDCC-UHFFFAOYSA-N
XLogP7.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(19-methylicosan-9-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262721
4-(17-methyloctadecan-8-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262545
4-(2-methylicosan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141263050
4-(15-methylhexadecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262481
4-(2-methylpentadecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262865
4-heptadecan-6-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262448
4-(2,17-dimethyloctadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262571
4-(9-methyldecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262315
4-dodecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262981
4-(10-methylundecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262823
4-(9-methyldecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262736
3-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262953

Frequently Asked Questions

What is the IUPAC name of 4-(16-methylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(16-methylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid (CID 141262658) is 4-(16-methylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(16-methylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(16-methylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid is CCCCCCC(CCCCCCCCC(C)C)OC(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(16-methylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is BQAACKIYOKWDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O4/c1-4-5-6-12-15-24(16-13-10-8-7-9-11-14-21(2)3)30-26(29)23-19-17-22(18-20-23)25(27)28/h21-24H,4-20H2,1-3H3,(H,27,28).
What are the key properties of 4-(16-methylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid?
4-(16-methylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 424.67 g/mol, XLogP of 7.54, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(16-methylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 141262658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).