methyl 2-oxohexadecanoate

C17H32O3 — CID 545549

IUPACmethyl 2-oxohexadecanoate
SMILESCCCCCCCCCCCCCCC(=O)C(=O)OC
InChIInChI=1S/C17H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(18)17(19)20-2/h3-15H2,1-2H3
InChIKeyVWRCAQBZONAKSC-UHFFFAOYSA-N
MW284.44 g/mol
LogP4.82
Rot. Bonds14

About methyl 2-oxohexadecanoate

methyl 2-oxohexadecanoate (PubChem CID 545549) has the molecular formula C17H32O3 and a molecular weight of 284.44 g/mol. Its IUPAC name is methyl 2-oxohexadecanoate.

Molecular Properties

Compound Namemethyl 2-oxohexadecanoate
PubChem CID545549
Molecular FormulaC17H32O3
Molecular Weight284.44 g/mol
Exact Mass284.24
IUPAC Namemethyl 2-oxohexadecanoate
SMILESCCCCCCCCCCCCCCC(=O)C(=O)OC
InChIInChI=1S/C17H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(18)17(19)20-2/h3-15H2,1-2H3
InChIKeyVWRCAQBZONAKSC-UHFFFAOYSA-N
XLogP4.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 54.82
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-oxohexadecanoate?
The IUPAC name of methyl 2-oxohexadecanoate (CID 545549) is methyl 2-oxohexadecanoate.
What is the SMILES notation for methyl 2-oxohexadecanoate?
The canonical SMILES for methyl 2-oxohexadecanoate is CCCCCCCCCCCCCCC(=O)C(=O)OC.
What is the InChIKey of methyl 2-oxohexadecanoate?
The InChIKey is VWRCAQBZONAKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(18)17(19)20-2/h3-15H2,1-2H3.
What are the key properties of methyl 2-oxohexadecanoate?
methyl 2-oxohexadecanoate has a molecular weight of 284.44 g/mol, XLogP of 4.82, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxohexadecanoate is sourced from PubChem (CID 545549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).