methyl pentadecanoate

C16H32O2 — CID 23518

IUPACmethyl pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C16H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18-2/h3-15H2,1-2H3
InChIKeyXIUXKAZJZFLLDQ-UHFFFAOYSA-N
MW256.43 g/mol
LogP5.25
Rot. Bonds13

About methyl pentadecanoate

methyl pentadecanoate (PubChem CID 23518) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is methyl pentadecanoate.

Molecular Properties

Compound Namemethyl pentadecanoate
PubChem CID23518
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Namemethyl pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C16H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18-2/h3-15H2,1-2H3
InChIKeyXIUXKAZJZFLLDQ-UHFFFAOYSA-N
XLogP5.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.43
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl pentadecanoate 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 methyl pentadecanoate?
The IUPAC name of methyl pentadecanoate (CID 23518) is methyl pentadecanoate.
What is the SMILES notation for methyl pentadecanoate?
The canonical SMILES for methyl pentadecanoate is CCCCCCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl pentadecanoate?
The InChIKey is XIUXKAZJZFLLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18-2/h3-15H2,1-2H3.
What are the key properties of methyl pentadecanoate?
methyl pentadecanoate has a molecular weight of 256.43 g/mol, XLogP of 5.25, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl pentadecanoate is sourced from PubChem (CID 23518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).