6,6-dichlorohexan-3-one

C6H10Cl2O — CID 15669105

IUPAC6,6-dichlorohexan-3-one
SMILESCCC(=O)CCC(Cl)Cl
InChIInChI=1S/C6H10Cl2O/c1-2-5(9)3-4-6(7)8/h6H,2-4H2,1H3
InChIKeyXUJZQRCELWHCDR-UHFFFAOYSA-N
MW169.05 g/mol
LogP2.55
Rot. Bonds4

About 6,6-dichlorohexan-3-one

6,6-dichlorohexan-3-one (PubChem CID 15669105) has the molecular formula C6H10Cl2O and a molecular weight of 169.05 g/mol. Its IUPAC name is 6,6-dichlorohexan-3-one.

Molecular Properties

Compound Name6,6-dichlorohexan-3-one
PubChem CID15669105
Molecular FormulaC6H10Cl2O
Molecular Weight169.05 g/mol
Exact Mass168.01
IUPAC Name6,6-dichlorohexan-3-one
SMILESCCC(=O)CCC(Cl)Cl
InChIInChI=1S/C6H10Cl2O/c1-2-5(9)3-4-6(7)8/h6H,2-4H2,1H3
InChIKeyXUJZQRCELWHCDR-UHFFFAOYSA-N
XLogP2.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.05
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(6S)-6-hydroxyheptan-3-one
CID 163026982
6-hydroxyoctan-3-one
CID 15920952
(6R)-6-methylnonan-3-one
CID 11805013
9-ethylundecane-3,6-dione
CID 174193885
hexacosane-3,6,9,12,15,18,21,24-octone
CID 175857763
dimethyl 2-(3-oxopentyl)propanedioate
CID 13315609
4,7-dioxononanoic acid
CID 131853038
(Z)-6,7-dimethylnon-7-en-3-one
CID 155583051
8-amino-6-ethyloctan-3-one
CID 116578085
heptadecane-3,7,11,15-tetrone
CID 160942813
ethane;7-methyloctan-3-one
CID 142816942
6-hydroxytritriacontan-3-one
CID 163195749

Frequently Asked Questions

What is the IUPAC name of 6,6-dichlorohexan-3-one?
The IUPAC name of 6,6-dichlorohexan-3-one (CID 15669105) is 6,6-dichlorohexan-3-one.
What is the SMILES notation for 6,6-dichlorohexan-3-one?
The canonical SMILES for 6,6-dichlorohexan-3-one is CCC(=O)CCC(Cl)Cl.
What is the InChIKey of 6,6-dichlorohexan-3-one?
The InChIKey is XUJZQRCELWHCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10Cl2O/c1-2-5(9)3-4-6(7)8/h6H,2-4H2,1H3.
What are the key properties of 6,6-dichlorohexan-3-one?
6,6-dichlorohexan-3-one has a molecular weight of 169.05 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dichlorohexan-3-one is sourced from PubChem (CID 15669105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).