3,7-dichlorooctan-2-one

C8H14Cl2O — CID 24973949

IUPAC3,7-dichlorooctan-2-one
SMILESCC(=O)C(Cl)CCCC(C)Cl
InChIInChI=1S/C8H14Cl2O/c1-6(9)4-3-5-8(10)7(2)11/h6,8H,3-5H2,1-2H3
InChIKeyCZVXROJUJORNPO-UHFFFAOYSA-N
MW197.10 g/mol
LogP2.98
Rot. Bonds5

About 3,7-dichlorooctan-2-one

3,7-dichlorooctan-2-one (PubChem CID 24973949) has the molecular formula C8H14Cl2O and a molecular weight of 197.10 g/mol. Its IUPAC name is 3,7-dichlorooctan-2-one.

Molecular Properties

Compound Name3,7-dichlorooctan-2-one
PubChem CID24973949
Molecular FormulaC8H14Cl2O
Molecular Weight197.10 g/mol
Exact Mass196.04
IUPAC Name3,7-dichlorooctan-2-one
SMILESCC(=O)C(Cl)CCCC(C)Cl
InChIInChI=1S/C8H14Cl2O/c1-6(9)4-3-5-8(10)7(2)11/h6,8H,3-5H2,1-2H3
InChIKeyCZVXROJUJORNPO-UHFFFAOYSA-N
XLogP2.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.10
LogP ≤ 52.98
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

5-chlorohexanoyl chloride
CID 71757929
5-chlorohexanoic acid
CID 18541668
dichloromethane;3,5-dichloropentan-2-one
CID 174884835
2-chloro-6-methylheptanoic acid
CID 163210287
2,5-dichlorohexanoic acid
CID 101280267
3-chloro-4-methylsulfanylbutan-2-one
CID 58721887
propan-2-yl 5-chlorohexanoate
CID 23047200
methyl 6-chloroheptanoate
CID 11423919
8-chloro-4-oxononanoic acid
CID 56994510
3-chloro-5-(dichloromethoxy)pentan-2-one
CID 174764789
(7S)-7-chlorooctan-1-ol
CID 139766875
methyl 7,11-dichlorododecanoate
CID 101278235

Frequently Asked Questions

What is the IUPAC name of 3,7-dichlorooctan-2-one?
The IUPAC name of 3,7-dichlorooctan-2-one (CID 24973949) is 3,7-dichlorooctan-2-one.
What is the SMILES notation for 3,7-dichlorooctan-2-one?
The canonical SMILES for 3,7-dichlorooctan-2-one is CC(=O)C(Cl)CCCC(C)Cl.
What is the InChIKey of 3,7-dichlorooctan-2-one?
The InChIKey is CZVXROJUJORNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14Cl2O/c1-6(9)4-3-5-8(10)7(2)11/h6,8H,3-5H2,1-2H3.
What are the key properties of 3,7-dichlorooctan-2-one?
3,7-dichlorooctan-2-one has a molecular weight of 197.10 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dichlorooctan-2-one is sourced from PubChem (CID 24973949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).