hexadecan-4-yl 3-cyclopentylpropanoate

C24H46O2 — CID 530507

IUPAChexadecan-4-yl 3-cyclopentylpropanoate
SMILESCCCCCCCCCCCCC(CCC)OC(=O)CCC1CCCC1
InChIInChI=1S/C24H46O2/c1-3-5-6-7-8-9-10-11-12-13-19-23(16-4-2)26-24(25)21-20-22-17-14-15-18-22/h22-23H,3-21H2,1-2H3
InChIKeyFGINXVXCCLZXPY-UHFFFAOYSA-N
MW366.63 g/mol
LogP7.98
Rot. Bonds17

About hexadecan-4-yl 3-cyclopentylpropanoate

hexadecan-4-yl 3-cyclopentylpropanoate (PubChem CID 530507) has the molecular formula C24H46O2 and a molecular weight of 366.63 g/mol. Its IUPAC name is hexadecan-4-yl 3-cyclopentylpropanoate.

Molecular Properties

Compound Namehexadecan-4-yl 3-cyclopentylpropanoate
PubChem CID530507
Molecular FormulaC24H46O2
Molecular Weight366.63 g/mol
Exact Mass366.35
IUPAC Namehexadecan-4-yl 3-cyclopentylpropanoate
SMILESCCCCCCCCCCCCC(CCC)OC(=O)CCC1CCCC1
InChIInChI=1S/C24H46O2/c1-3-5-6-7-8-9-10-11-12-13-19-23(16-4-2)26-24(25)21-20-22-17-14-15-18-22/h22-23H,3-21H2,1-2H3
InChIKeyFGINXVXCCLZXPY-UHFFFAOYSA-N
XLogP7.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.63
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze hexadecan-4-yl 3-cyclopentylpropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of hexadecan-4-yl 3-cyclopentylpropanoate?
The IUPAC name of hexadecan-4-yl 3-cyclopentylpropanoate (CID 530507) is hexadecan-4-yl 3-cyclopentylpropanoate.
What is the SMILES notation for hexadecan-4-yl 3-cyclopentylpropanoate?
The canonical SMILES for hexadecan-4-yl 3-cyclopentylpropanoate is CCCCCCCCCCCCC(CCC)OC(=O)CCC1CCCC1.
What is the InChIKey of hexadecan-4-yl 3-cyclopentylpropanoate?
The InChIKey is FGINXVXCCLZXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O2/c1-3-5-6-7-8-9-10-11-12-13-19-23(16-4-2)26-24(25)21-20-22-17-14-15-18-22/h22-23H,3-21H2,1-2H3.
What are the key properties of hexadecan-4-yl 3-cyclopentylpropanoate?
hexadecan-4-yl 3-cyclopentylpropanoate has a molecular weight of 366.63 g/mol, XLogP of 7.98, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-4-yl 3-cyclopentylpropanoate is sourced from PubChem (CID 530507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).