methyl 2-oxotetradecanoate

C15H28O3 — CID 545533

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

About methyl 2-oxotetradecanoate

methyl 2-oxotetradecanoate (PubChem CID 545533) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is methyl 2-oxotetradecanoate.

Molecular Properties

Compound Namemethyl 2-oxotetradecanoate
PubChem CID545533
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Namemethyl 2-oxotetradecanoate
SMILESCCCCCCCCCCCCC(=O)C(=O)OC
InChIInChI=1S/C15H28O3/c1-3-4-5-6-7-8-9-10-11-12-13-14(16)15(17)18-2/h3-13H2,1-2H3
InChIKeyZZJFDYBAUMKQHZ-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'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxotetradecanoate?
The IUPAC name of methyl 2-oxotetradecanoate (CID 545533) is methyl 2-oxotetradecanoate.
What is the SMILES notation for methyl 2-oxotetradecanoate?
The canonical SMILES for methyl 2-oxotetradecanoate is CCCCCCCCCCCCC(=O)C(=O)OC.
What is the InChIKey of methyl 2-oxotetradecanoate?
The InChIKey is ZZJFDYBAUMKQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-3-4-5-6-7-8-9-10-11-12-13-14(16)15(17)18-2/h3-13H2,1-2H3.
What are the key properties of methyl 2-oxotetradecanoate?
methyl 2-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 2-oxotetradecanoate is sourced from PubChem (CID 545533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).