hexadecan-2-one

C16H32O — CID 29251

IUPAChexadecan-2-one
SMILESCCCCCCCCCCCCCCC(C)=O
InChIInChI=1S/C16H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h3-15H2,1-2H3
InChIKeyXCXKZBWAKKPFCJ-UHFFFAOYSA-N
MW240.43 g/mol
LogP5.67
Rot. Bonds13

About hexadecan-2-one

hexadecan-2-one (PubChem CID 29251) has the molecular formula C16H32O and a molecular weight of 240.43 g/mol. Its IUPAC name is hexadecan-2-one.

Molecular Properties

Compound Namehexadecan-2-one
PubChem CID29251
Molecular FormulaC16H32O
Molecular Weight240.43 g/mol
Exact Mass240.25
IUPAC Namehexadecan-2-one
SMILESCCCCCCCCCCCCCCC(C)=O
InChIInChI=1S/C16H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h3-15H2,1-2H3
InChIKeyXCXKZBWAKKPFCJ-UHFFFAOYSA-N
XLogP5.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.43
LogP ≤ 55.67
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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Related Compounds

2-Undecanone
CID 8163
2-Tridecanone
CID 11622
3-Octanone
CID 246728
2-Octanone
CID 8093
2-Decanone
CID 12741
2-Nonanone
CID 13187
2-Dodecanone
CID 22556
Cyclododecanone
CID 13246
5-Nonanone
CID 10405
3-Decanone
CID 13576
3-Nonanone
CID 61235
2-Tetradecanone
CID 75364

Frequently Asked Questions

What is the IUPAC name of hexadecan-2-one?
The IUPAC name of hexadecan-2-one (CID 29251) is hexadecan-2-one.
What is the SMILES notation for hexadecan-2-one?
The canonical SMILES for hexadecan-2-one is CCCCCCCCCCCCCCC(C)=O.
What is the InChIKey of hexadecan-2-one?
The InChIKey is XCXKZBWAKKPFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h3-15H2,1-2H3.
What are the key properties of hexadecan-2-one?
hexadecan-2-one has a molecular weight of 240.43 g/mol, XLogP of 5.67, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-2-one is sourced from PubChem (CID 29251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).