(Z)-1,2-dichloro-4-methylpent-1-en-3-one

C6H8Cl2O — CID 59403646

IUPAC(Z)-1,2-dichloro-4-methylpent-1-en-3-one
SMILESCC(C)C(=O)/C(Cl)=C/Cl
InChIInChI=1S/C6H8Cl2O/c1-4(2)6(9)5(8)3-7/h3-4H,1-2H3/b5-3-
InChIKeyXOFQMLDSEPRBGF-HYXAFXHYSA-N
MW167.03 g/mol
LogP2.53
Rot. Bonds2

About (Z)-1,2-dichloro-4-methylpent-1-en-3-one

(Z)-1,2-dichloro-4-methylpent-1-en-3-one (PubChem CID 59403646) has the molecular formula C6H8Cl2O and a molecular weight of 167.03 g/mol. Its IUPAC name is (Z)-1,2-dichloro-4-methylpent-1-en-3-one.

Molecular Properties

Compound Name(Z)-1,2-dichloro-4-methylpent-1-en-3-one
PubChem CID59403646
Molecular FormulaC6H8Cl2O
Molecular Weight167.03 g/mol
Exact Mass166.00
IUPAC Name(Z)-1,2-dichloro-4-methylpent-1-en-3-one
SMILESCC(C)C(=O)/C(Cl)=C/Cl
InChIInChI=1S/C6H8Cl2O/c1-4(2)6(9)5(8)3-7/h3-4H,1-2H3/b5-3-
InChIKeyXOFQMLDSEPRBGF-HYXAFXHYSA-N
XLogP2.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.03
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-1,2-dichloro-4-methylpent-1-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1,1,3,4-tetrachlorobut-3-en-2-one
CID 87197692
2,3-dichloroprop-2-enoic acid;hydrochloride
CID 173046582
3-methylbutan-2-yl carbonochloridate
CID 12601448
1,2,4-trichloro-3-methylbuta-1,3-diene
CID 71430136
2,3-dichloroprop-2-enoic acid;ethane-1,2-diol
CID 173459791
propyl 2-(chloromethylidene)-3-methylbutanoate
CID 173321459
(Z)-4-methoxy-2,7-dimethyloct-4-ene-3,6-dione
CID 58193333
magnesium;hydride;3-methyl-2-oxobutanoic acid
CID 174910214
(E)-1-chloro-2-fluoro-3-methylbut-1-ene
CID 59911304
2-fluoro-4-methylpent-1-en-3-one
CID 135183491
propan-2-yl carbonochloridate
CID 7917
(E)-1-chloro-1,2-dideuterio-4-methylpent-1-en-3-one
CID 102248178

Frequently Asked Questions

What is the IUPAC name of (Z)-1,2-dichloro-4-methylpent-1-en-3-one?
The IUPAC name of (Z)-1,2-dichloro-4-methylpent-1-en-3-one (CID 59403646) is (Z)-1,2-dichloro-4-methylpent-1-en-3-one.
What is the SMILES notation for (Z)-1,2-dichloro-4-methylpent-1-en-3-one?
The canonical SMILES for (Z)-1,2-dichloro-4-methylpent-1-en-3-one is CC(C)C(=O)/C(Cl)=C/Cl.
What is the InChIKey of (Z)-1,2-dichloro-4-methylpent-1-en-3-one?
The InChIKey is XOFQMLDSEPRBGF-HYXAFXHYSA-N. The full InChI is InChI=1S/C6H8Cl2O/c1-4(2)6(9)5(8)3-7/h3-4H,1-2H3/b5-3-.
What are the key properties of (Z)-1,2-dichloro-4-methylpent-1-en-3-one?
(Z)-1,2-dichloro-4-methylpent-1-en-3-one has a molecular weight of 167.03 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,2-dichloro-4-methylpent-1-en-3-one is sourced from PubChem (CID 59403646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).