methyl 13-oxotetradecanoate

C15H28O3 — CID 537012

IUPACmethyl 13-oxotetradecanoate
SMILESCOC(=O)CCCCCCCCCCCC(C)=O
InChIInChI=1S/C15H28O3/c1-14(16)12-10-8-6-4-3-5-7-9-11-13-15(17)18-2/h3-13H2,1-2H3
InChIKeyRPMDDORIKABZOA-UHFFFAOYSA-N
MW256.39 g/mol
LogP4.04
Rot. Bonds12

About methyl 13-oxotetradecanoate

methyl 13-oxotetradecanoate (PubChem CID 537012) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is methyl 13-oxotetradecanoate.

Molecular Properties

Compound Namemethyl 13-oxotetradecanoate
PubChem CID537012
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Namemethyl 13-oxotetradecanoate
SMILESCOC(=O)CCCCCCCCCCCC(C)=O
InChIInChI=1S/C15H28O3/c1-14(16)12-10-8-6-4-3-5-7-9-11-13-15(17)18-2/h3-13H2,1-2H3
InChIKeyRPMDDORIKABZOA-UHFFFAOYSA-N
XLogP4.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 13-oxotetradecanoate?
The IUPAC name of methyl 13-oxotetradecanoate (CID 537012) is methyl 13-oxotetradecanoate.
What is the SMILES notation for methyl 13-oxotetradecanoate?
The canonical SMILES for methyl 13-oxotetradecanoate is COC(=O)CCCCCCCCCCCC(C)=O.
What is the InChIKey of methyl 13-oxotetradecanoate?
The InChIKey is RPMDDORIKABZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-14(16)12-10-8-6-4-3-5-7-9-11-13-15(17)18-2/h3-13H2,1-2H3.
What are the key properties of methyl 13-oxotetradecanoate?
methyl 13-oxotetradecanoate has a molecular weight of 256.39 g/mol, XLogP of 4.04, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-oxotetradecanoate is sourced from PubChem (CID 537012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).