1,1,1,3-tetrachloro-3-methylpentan-2-one

C6H8Cl4O — CID 151180426

IUPAC1,1,1,3-tetrachloro-3-methylpentan-2-one
SMILESCCC(C)(Cl)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl4O/c1-3-5(2,7)4(11)6(8,9)10/h3H2,1-2H3
InChIKeyNEEFGSXYHYRVRK-UHFFFAOYSA-N
MW237.94 g/mol
LogP3.33
Rot. Bonds2

About 1,1,1,3-tetrachloro-3-methylpentan-2-one

1,1,1,3-tetrachloro-3-methylpentan-2-one (PubChem CID 151180426) has the molecular formula C6H8Cl4O and a molecular weight of 237.94 g/mol. Its IUPAC name is 1,1,1,3-tetrachloro-3-methylpentan-2-one.

Molecular Properties

Compound Name1,1,1,3-tetrachloro-3-methylpentan-2-one
PubChem CID151180426
Molecular FormulaC6H8Cl4O
Molecular Weight237.94 g/mol
Exact Mass235.93
IUPAC Name1,1,1,3-tetrachloro-3-methylpentan-2-one
SMILESCCC(C)(Cl)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl4O/c1-3-5(2,7)4(11)6(8,9)10/h3H2,1-2H3
InChIKeyNEEFGSXYHYRVRK-UHFFFAOYSA-N
XLogP3.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.94
LogP ≤ 53.33
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

3,3,5,5-tetramethylheptan-4-one
CID 18520351
CID 160738261
CID 160738261
2-chloro-N-(2-hydroxyethyl)-2-methylbutanamide
CID 134337619
2-chloro-2-methylbutane;methanol
CID 88619841
4,4-dichloro-3-(trichloromethyl)but-3-en-2-one
CID 119096900
acetic acid;bis(1,1,1-trichloropropane)
CID 173372937
acetic acid;1,1,1-trichloropropane
CID 173429794
2-chloro-2-methylheptanoic acid
CID 154037694
3-chloro-3-methylpentanoic acid
CID 13378180
2-chloro-4-hydroxy-2-methylbutanoic acid
CID 54026852
3,3,5,5-tetramethyloctan-4-one
CID 89362590
2,2-dichloro-4,4-difluoro-3-oxohexanal
CID 134229742

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3-tetrachloro-3-methylpentan-2-one?
The IUPAC name of 1,1,1,3-tetrachloro-3-methylpentan-2-one (CID 151180426) is 1,1,1,3-tetrachloro-3-methylpentan-2-one.
What is the SMILES notation for 1,1,1,3-tetrachloro-3-methylpentan-2-one?
The canonical SMILES for 1,1,1,3-tetrachloro-3-methylpentan-2-one is CCC(C)(Cl)C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1,3-tetrachloro-3-methylpentan-2-one?
The InChIKey is NEEFGSXYHYRVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Cl4O/c1-3-5(2,7)4(11)6(8,9)10/h3H2,1-2H3.
What are the key properties of 1,1,1,3-tetrachloro-3-methylpentan-2-one?
1,1,1,3-tetrachloro-3-methylpentan-2-one has a molecular weight of 237.94 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3-tetrachloro-3-methylpentan-2-one is sourced from PubChem (CID 151180426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).