2-chloroheptadecan-3-one

C17H33ClO — CID 88651520

IUPAC2-chloroheptadecan-3-one
SMILESCCCCCCCCCCCCCCC(=O)C(C)Cl
InChIInChI=1S/C17H33ClO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16(2)18/h16H,3-15H2,1-2H3
InChIKeyMHTOLHVGCHHUME-UHFFFAOYSA-N
MW288.90 g/mol
LogP6.27
Rot. Bonds14

About 2-chloroheptadecan-3-one

2-chloroheptadecan-3-one (PubChem CID 88651520) has the molecular formula C17H33ClO and a molecular weight of 288.90 g/mol. Its IUPAC name is 2-chloroheptadecan-3-one.

Molecular Properties

Compound Name2-chloroheptadecan-3-one
PubChem CID88651520
Molecular FormulaC17H33ClO
Molecular Weight288.90 g/mol
Exact Mass288.22
IUPAC Name2-chloroheptadecan-3-one
SMILESCCCCCCCCCCCCCCC(=O)C(C)Cl
InChIInChI=1S/C17H33ClO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16(2)18/h16H,3-15H2,1-2H3
InChIKeyMHTOLHVGCHHUME-UHFFFAOYSA-N
XLogP6.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.90
LogP ≤ 56.27
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

25-methylnonatetracontane-24,26-dione
CID 173069947
2-methylhexadecan-3-one
CID 58030381
2-hydroxyicosan-3-one
CID 57023276
2-trimethylsilylundecan-3-one
CID 13048489
9-chlorooctadecan-8-one
CID 54543005
(3S)-2,3-dimethylnonadecan-4-one
CID 174010260
[(2R)-3-oxooctadecan-2-yl]azanium chloride
CID 158532608
2-trimethylsilyloctan-3-one
CID 13048487
sodium;hydride;2-hydroxytetradecan-3-one
CID 173221768
9-silylheptadecane-8,10-dione
CID 175052946
2-amino-3-methyldodecan-4-one
CID 116612115
2-methyl-3-oxooctadecanamide
CID 141179225

Frequently Asked Questions

What is the IUPAC name of 2-chloroheptadecan-3-one?
The IUPAC name of 2-chloroheptadecan-3-one (CID 88651520) is 2-chloroheptadecan-3-one.
What is the SMILES notation for 2-chloroheptadecan-3-one?
The canonical SMILES for 2-chloroheptadecan-3-one is CCCCCCCCCCCCCCC(=O)C(C)Cl.
What is the InChIKey of 2-chloroheptadecan-3-one?
The InChIKey is MHTOLHVGCHHUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33ClO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16(2)18/h16H,3-15H2,1-2H3.
What are the key properties of 2-chloroheptadecan-3-one?
2-chloroheptadecan-3-one has a molecular weight of 288.90 g/mol, XLogP of 6.27, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroheptadecan-3-one is sourced from PubChem (CID 88651520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).