methyl 14-methylhexadecanoate

C18H36O2 — CID 520159

IUPACmethyl 14-methylhexadecanoate
SMILESCCC(C)CCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C18H36O2/c1-4-17(2)15-13-11-9-7-5-6-8-10-12-14-16-18(19)20-3/h17H,4-16H2,1-3H3
InChIKeyAOAFVSVYRSUDBN-UHFFFAOYSA-N
MW284.48 g/mol
LogP5.89
Rot. Bonds14

About methyl 14-methylhexadecanoate

methyl 14-methylhexadecanoate (PubChem CID 520159) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is methyl 14-methylhexadecanoate.

Molecular Properties

Compound Namemethyl 14-methylhexadecanoate
PubChem CID520159
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Namemethyl 14-methylhexadecanoate
SMILESCCC(C)CCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C18H36O2/c1-4-17(2)15-13-11-9-7-5-6-8-10-12-14-16-18(19)20-3/h17H,4-16H2,1-3H3
InChIKeyAOAFVSVYRSUDBN-UHFFFAOYSA-N
XLogP5.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 55.89
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 14-methylhexadecanoate?
The IUPAC name of methyl 14-methylhexadecanoate (CID 520159) is methyl 14-methylhexadecanoate.
What is the SMILES notation for methyl 14-methylhexadecanoate?
The canonical SMILES for methyl 14-methylhexadecanoate is CCC(C)CCCCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl 14-methylhexadecanoate?
The InChIKey is AOAFVSVYRSUDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-4-17(2)15-13-11-9-7-5-6-8-10-12-14-16-18(19)20-3/h17H,4-16H2,1-3H3.
What are the key properties of methyl 14-methylhexadecanoate?
methyl 14-methylhexadecanoate has a molecular weight of 284.48 g/mol, XLogP of 5.89, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 14-methylhexadecanoate is sourced from PubChem (CID 520159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).