methyl hexadecanoate

C17H34O2 — CID 8181

IUPACmethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3
InChIKeyFLIACVVOZYBSBS-UHFFFAOYSA-N
MW270.46 g/mol
LogP5.64
Rot. Bonds14

About methyl hexadecanoate

methyl hexadecanoate (PubChem CID 8181) has the molecular formula C17H34O2 and a molecular weight of 270.46 g/mol. Its IUPAC name is methyl hexadecanoate.

Molecular Properties

Compound Namemethyl hexadecanoate
PubChem CID8181
Molecular FormulaC17H34O2
Molecular Weight270.46 g/mol
Exact Mass270.26
IUPAC Namemethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3
InChIKeyFLIACVVOZYBSBS-UHFFFAOYSA-N
XLogP5.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.46
LogP ≤ 55.64
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 hexadecanoate?
The IUPAC name of methyl hexadecanoate (CID 8181) is methyl hexadecanoate.
What is the SMILES notation for methyl hexadecanoate?
The canonical SMILES for methyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl hexadecanoate?
The InChIKey is FLIACVVOZYBSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3.
What are the key properties of methyl hexadecanoate?
methyl hexadecanoate has a molecular weight of 270.46 g/mol, XLogP of 5.64, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hexadecanoate is sourced from PubChem (CID 8181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).