2-chlorohexadecan-5-one

C16H31ClO — CID 174534085

IUPAC2-chlorohexadecan-5-one
SMILESCCCCCCCCCCCC(=O)CCC(C)Cl
InChIInChI=1S/C16H31ClO/c1-3-4-5-6-7-8-9-10-11-12-16(18)14-13-15(2)17/h15H,3-14H2,1-2H3
InChIKeyZRPHCOBXFSJJPS-UHFFFAOYSA-N
MW274.88 g/mol
LogP5.88
Rot. Bonds13

About 2-chlorohexadecan-5-one

2-chlorohexadecan-5-one (PubChem CID 174534085) has the molecular formula C16H31ClO and a molecular weight of 274.88 g/mol. Its IUPAC name is 2-chlorohexadecan-5-one.

Molecular Properties

Compound Name2-chlorohexadecan-5-one
PubChem CID174534085
Molecular FormulaC16H31ClO
Molecular Weight274.88 g/mol
Exact Mass274.21
IUPAC Name2-chlorohexadecan-5-one
SMILESCCCCCCCCCCCC(=O)CCC(C)Cl
InChIInChI=1S/C16H31ClO/c1-3-4-5-6-7-8-9-10-11-12-16(18)14-13-15(2)17/h15H,3-14H2,1-2H3
InChIKeyZRPHCOBXFSJJPS-UHFFFAOYSA-N
XLogP5.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.88
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chlorotetradecan-5-one
CID 174533652
2-methyltetradecan-5-one
CID 19931308
4-chlorohexacosan-7-one
CID 163206994
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
35-methylhexatriacontan-18-one
CID 154265958
dodecan-5-one
CID 29771

Frequently Asked Questions

What is the IUPAC name of 2-chlorohexadecan-5-one?
The IUPAC name of 2-chlorohexadecan-5-one (CID 174534085) is 2-chlorohexadecan-5-one.
What is the SMILES notation for 2-chlorohexadecan-5-one?
The canonical SMILES for 2-chlorohexadecan-5-one is CCCCCCCCCCCC(=O)CCC(C)Cl.
What is the InChIKey of 2-chlorohexadecan-5-one?
The InChIKey is ZRPHCOBXFSJJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31ClO/c1-3-4-5-6-7-8-9-10-11-12-16(18)14-13-15(2)17/h15H,3-14H2,1-2H3.
What are the key properties of 2-chlorohexadecan-5-one?
2-chlorohexadecan-5-one has a molecular weight of 274.88 g/mol, XLogP of 5.88, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorohexadecan-5-one is sourced from PubChem (CID 174534085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).