methyl octadecanoate

C19H38O2 — CID 8201

IUPACmethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3
InChIKeyHPEUJPJOZXNMSJ-UHFFFAOYSA-N
MW298.51 g/mol
LogP6.42
Rot. Bonds16

About methyl octadecanoate

methyl octadecanoate (PubChem CID 8201) has the molecular formula C19H38O2 and a molecular weight of 298.51 g/mol. Its IUPAC name is methyl octadecanoate.

Molecular Properties

Compound Namemethyl octadecanoate
PubChem CID8201
Molecular FormulaC19H38O2
Molecular Weight298.51 g/mol
Exact Mass298.29
IUPAC Namemethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3
InChIKeyHPEUJPJOZXNMSJ-UHFFFAOYSA-N
XLogP6.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl octadecanoate?
The IUPAC name of methyl octadecanoate (CID 8201) is methyl octadecanoate.
What is the SMILES notation for methyl octadecanoate?
The canonical SMILES for methyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl octadecanoate?
The InChIKey is HPEUJPJOZXNMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3.
What are the key properties of methyl octadecanoate?
methyl octadecanoate has a molecular weight of 298.51 g/mol, XLogP of 6.42, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl octadecanoate is sourced from PubChem (CID 8201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).