3-heptadecan-8-yloxycarbonylcyclohexane-1-carboxylic acid

C25H46O4 — CID 141262281

IUPAC3-heptadecan-8-yloxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCCCCCCCC(CCCCCCC)OC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C25H46O4/c1-3-5-7-9-10-12-14-19-23(18-13-11-8-6-4-2)29-25(28)22-17-15-16-21(20-22)24(26)27/h21-23H,3-20H2,1-2H3,(H,26,27)
InChIKeyDIWYOOJTXLERIT-UHFFFAOYSA-N
MW410.64 g/mol
LogP7.29
Rot. Bonds17

About 3-heptadecan-8-yloxycarbonylcyclohexane-1-carboxylic acid

3-heptadecan-8-yloxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 141262281) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is 3-heptadecan-8-yloxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-heptadecan-8-yloxycarbonylcyclohexane-1-carboxylic acid
PubChem CID141262281
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Name3-heptadecan-8-yloxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCCCCCCCC(CCCCCCC)OC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C25H46O4/c1-3-5-7-9-10-12-14-19-23(18-13-11-8-6-4-2)29-25(28)22-17-15-16-21(20-22)24(26)27/h21-23H,3-20H2,1-2H3,(H,26,27)
InChIKeyDIWYOOJTXLERIT-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 3-heptadecan-8-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

3-octadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262619
3-pentadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262541
3-(17-methyloctadecan-9-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262646
3-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262953
3-(2-methylhexadecan-4-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262887
3-(9-propyltetradecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262687
3-(9-methyldecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262988
3-(8-propyltridecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262299
4-heptadecan-6-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262448
4-dodecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262981
3-(6-propylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262652
3-(2-methyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262465

Frequently Asked Questions

What is the IUPAC name of 3-heptadecan-8-yloxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 3-heptadecan-8-yloxycarbonylcyclohexane-1-carboxylic acid (CID 141262281) is 3-heptadecan-8-yloxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-heptadecan-8-yloxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 3-heptadecan-8-yloxycarbonylcyclohexane-1-carboxylic acid is CCCCCCCCCC(CCCCCCC)OC(=O)C1CCCC(C(=O)O)C1.
What is the InChIKey of 3-heptadecan-8-yloxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is DIWYOOJTXLERIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O4/c1-3-5-7-9-10-12-14-19-23(18-13-11-8-6-4-2)29-25(28)22-17-15-16-21(20-22)24(26)27/h21-23H,3-20H2,1-2H3,(H,26,27).
What are the key properties of 3-heptadecan-8-yloxycarbonylcyclohexane-1-carboxylic acid?
3-heptadecan-8-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 3-heptadecan-8-yloxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 141262281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).