3-methylpentadecan-2-one

C16H32O — CID 20648314

IUPAC3-methylpentadecan-2-one
SMILESCCCCCCCCCCCCC(C)C(C)=O
InChIInChI=1S/C16H32O/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)16(3)17/h15H,4-14H2,1-3H3
InChIKeyOHERYIXJQJIISS-UHFFFAOYSA-N
MW240.43 g/mol
LogP5.52
Rot. Bonds12

About 3-methylpentadecan-2-one

3-methylpentadecan-2-one (PubChem CID 20648314) has the molecular formula C16H32O and a molecular weight of 240.43 g/mol. Its IUPAC name is 3-methylpentadecan-2-one.

Molecular Properties

Compound Name3-methylpentadecan-2-one
PubChem CID20648314
Molecular FormulaC16H32O
Molecular Weight240.43 g/mol
Exact Mass240.25
IUPAC Name3-methylpentadecan-2-one
SMILESCCCCCCCCCCCCC(C)C(C)=O
InChIInChI=1S/C16H32O/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)16(3)17/h15H,4-14H2,1-3H3
InChIKeyOHERYIXJQJIISS-UHFFFAOYSA-N
XLogP5.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.43
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-methylpentadecan-2-one?
The IUPAC name of 3-methylpentadecan-2-one (CID 20648314) is 3-methylpentadecan-2-one.
What is the SMILES notation for 3-methylpentadecan-2-one?
The canonical SMILES for 3-methylpentadecan-2-one is CCCCCCCCCCCCC(C)C(C)=O.
What is the InChIKey of 3-methylpentadecan-2-one?
The InChIKey is OHERYIXJQJIISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)16(3)17/h15H,4-14H2,1-3H3.
What are the key properties of 3-methylpentadecan-2-one?
3-methylpentadecan-2-one has a molecular weight of 240.43 g/mol, XLogP of 5.52, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentadecan-2-one is sourced from PubChem (CID 20648314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).