4-heptadecan-6-yloxycarbonylcyclohexane-1-carboxylic acid

C25H46O4 — CID 141262448

IUPAC4-heptadecan-6-yloxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCC(CCCCC)OC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C25H46O4/c1-3-5-7-8-9-10-11-12-14-16-23(15-13-6-4-2)29-25(28)22-19-17-21(18-20-22)24(26)27/h21-23H,3-20H2,1-2H3,(H,26,27)
InChIKeyJKPZDZBXWAQFRY-UHFFFAOYSA-N
MW410.64 g/mol
LogP7.29
Rot. Bonds17

About 4-heptadecan-6-yloxycarbonylcyclohexane-1-carboxylic acid

4-heptadecan-6-yloxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 141262448) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is 4-heptadecan-6-yloxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-heptadecan-6-yloxycarbonylcyclohexane-1-carboxylic acid
PubChem CID141262448
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Name4-heptadecan-6-yloxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCC(CCCCC)OC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C25H46O4/c1-3-5-7-8-9-10-11-12-14-16-23(15-13-6-4-2)29-25(28)22-19-17-21(18-20-22)24(26)27/h21-23H,3-20H2,1-2H3,(H,26,27)
InChIKeyJKPZDZBXWAQFRY-UHFFFAOYSA-N
XLogP7.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-heptadecan-6-yloxycarbonylcyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-dodecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262981
4-(17-methyloctadecan-8-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262545
4-(19-methylicosan-9-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262721
4-(16-methylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262658
4-(2-methylicosan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141263050
4-(2-methylpentadecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262865
4-(15-methylhexadecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262481
4-(2,17-dimethyloctadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262571
tridecan-3-yl cyclopropanecarboxylate
CID 549494
tetradecan-3-yl cyclopropanecarboxylate
CID 549496
4-(9-methyldecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262315
3-heptadecan-8-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262281

Frequently Asked Questions

What is the IUPAC name of 4-heptadecan-6-yloxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-heptadecan-6-yloxycarbonylcyclohexane-1-carboxylic acid (CID 141262448) is 4-heptadecan-6-yloxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-heptadecan-6-yloxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-heptadecan-6-yloxycarbonylcyclohexane-1-carboxylic acid is CCCCCCCCCCCC(CCCCC)OC(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-heptadecan-6-yloxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is JKPZDZBXWAQFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O4/c1-3-5-7-8-9-10-11-12-14-16-23(15-13-6-4-2)29-25(28)22-19-17-21(18-20-22)24(26)27/h21-23H,3-20H2,1-2H3,(H,26,27).
What are the key properties of 4-heptadecan-6-yloxycarbonylcyclohexane-1-carboxylic acid?
4-heptadecan-6-yloxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 410.64 g/mol, XLogP of 7.29, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptadecan-6-yloxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 141262448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).