pentadecyl cyclopropanecarboxylate

C19H36O2 — CID 560133

IUPACpentadecyl cyclopropanecarboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)C1CC1
InChIInChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21-19(20)18-15-16-18/h18H,2-17H2,1H3
InChIKeyIRKMNTHWKTWWKJ-UHFFFAOYSA-N
MW296.50 g/mol
LogP6.03
Rot. Bonds15

About pentadecyl cyclopropanecarboxylate

pentadecyl cyclopropanecarboxylate (PubChem CID 560133) has the molecular formula C19H36O2 and a molecular weight of 296.50 g/mol. Its IUPAC name is pentadecyl cyclopropanecarboxylate.

Molecular Properties

Compound Namepentadecyl cyclopropanecarboxylate
PubChem CID560133
Molecular FormulaC19H36O2
Molecular Weight296.50 g/mol
Exact Mass296.27
IUPAC Namepentadecyl cyclopropanecarboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)C1CC1
InChIInChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21-19(20)18-15-16-18/h18H,2-17H2,1H3
InChIKeyIRKMNTHWKTWWKJ-UHFFFAOYSA-N
XLogP6.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze pentadecyl cyclopropanecarboxylate 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-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
4-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983917
4-heptoxycarbonylcyclohexane-1-carboxylic acid
CID 66984396
4-tridecoxycarbonylcyclohexane-1-carboxylic acid
CID 141262604
nonyl cyclopentanecarboxylate
CID 575427
4-O-propan-2-yl 1-O-undecyl cyclohexane-1,4-dicarboxylate
CID 90870155
4-O-(9-methyldecyl) 1-O-undecyl cyclohexane-1,4-dicarboxylate
CID 66984273
4-O-(9-methyldecyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate
CID 66983804
4-O-propan-2-yl 1-O-tridecyl cyclohexane-1,4-dicarboxylate
CID 91412233
4-O-(8-methylnonyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate
CID 66983845
4-O-tert-butyl 1-O-dodecyl cyclohexane-1,4-dicarboxylate
CID 66983847

Frequently Asked Questions

What is the IUPAC name of pentadecyl cyclopropanecarboxylate?
The IUPAC name of pentadecyl cyclopropanecarboxylate (CID 560133) is pentadecyl cyclopropanecarboxylate.
What is the SMILES notation for pentadecyl cyclopropanecarboxylate?
The canonical SMILES for pentadecyl cyclopropanecarboxylate is CCCCCCCCCCCCCCCOC(=O)C1CC1.
What is the InChIKey of pentadecyl cyclopropanecarboxylate?
The InChIKey is IRKMNTHWKTWWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21-19(20)18-15-16-18/h18H,2-17H2,1H3.
What are the key properties of pentadecyl cyclopropanecarboxylate?
pentadecyl cyclopropanecarboxylate has a molecular weight of 296.50 g/mol, XLogP of 6.03, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl cyclopropanecarboxylate is sourced from PubChem (CID 560133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).