(E)-1-(3,4-dichlorophenyl)-4-methylpent-1-en-3-one

C12H12Cl2O — CID 6284815

IUPAC(E)-1-(3,4-dichlorophenyl)-4-methylpent-1-en-3-one
SMILESCC(C)C(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H12Cl2O/c1-8(2)12(15)6-4-9-3-5-10(13)11(14)7-9/h3-8H,1-2H3/b6-4+
InChIKeyQHYGIPBTAZKCSI-GQCTYLIASA-N
MW243.13 g/mol
LogP4.23
Rot. Bonds3

About (E)-1-(3,4-dichlorophenyl)-4-methylpent-1-en-3-one

(E)-1-(3,4-dichlorophenyl)-4-methylpent-1-en-3-one (PubChem CID 6284815) has the molecular formula C12H12Cl2O and a molecular weight of 243.13 g/mol. Its IUPAC name is (E)-1-(3,4-dichlorophenyl)-4-methylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(3,4-dichlorophenyl)-4-methylpent-1-en-3-one
PubChem CID6284815
Molecular FormulaC12H12Cl2O
Molecular Weight243.13 g/mol
Exact Mass242.03
IUPAC Name(E)-1-(3,4-dichlorophenyl)-4-methylpent-1-en-3-one
SMILESCC(C)C(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H12Cl2O/c1-8(2)12(15)6-4-9-3-5-10(13)11(14)7-9/h3-8H,1-2H3/b6-4+
InChIKeyQHYGIPBTAZKCSI-GQCTYLIASA-N
XLogP4.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.13
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(1R)-1-cyclopropylethyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 9478763
1-(3,4-dihydroxyphenyl)-4-methylpent-1-en-3-one
CID 123620299
2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]azetidin-3-yl]propanoic acid
CID 116681222
(E)-1-(3,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-one
CID 5364987
(E)-1-(3,4-dichlorophenyl)-4-(dimethylamino)-8-methylnon-1-en-3-one
CID 6434402
sodium 3-(3,4-dichlorophenyl)prop-2-enoate
CID 69303958
(E)-1-(3-hydroxy-4-methylphenyl)-4-methylpent-1-en-3-one
CID 58388338
(E)-N-[(2S)-butan-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 896104
(E)-3-(3,4-dichlorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 115884397
(E)-3-(3,4-dichlorophenyl)-N-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6176554
(Z)-3-(3,4-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 54602092
(Z)-1-(2,6-dichlorophenyl)-4-methylpent-1-en-3-one
CID 92531585

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dichlorophenyl)-4-methylpent-1-en-3-one?
The IUPAC name of (E)-1-(3,4-dichlorophenyl)-4-methylpent-1-en-3-one (CID 6284815) is (E)-1-(3,4-dichlorophenyl)-4-methylpent-1-en-3-one.
What is the SMILES notation for (E)-1-(3,4-dichlorophenyl)-4-methylpent-1-en-3-one?
The canonical SMILES for (E)-1-(3,4-dichlorophenyl)-4-methylpent-1-en-3-one is CC(C)C(=O)/C=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-1-(3,4-dichlorophenyl)-4-methylpent-1-en-3-one?
The InChIKey is QHYGIPBTAZKCSI-GQCTYLIASA-N. The full InChI is InChI=1S/C12H12Cl2O/c1-8(2)12(15)6-4-9-3-5-10(13)11(14)7-9/h3-8H,1-2H3/b6-4+.
What are the key properties of (E)-1-(3,4-dichlorophenyl)-4-methylpent-1-en-3-one?
(E)-1-(3,4-dichlorophenyl)-4-methylpent-1-en-3-one has a molecular weight of 243.13 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dichlorophenyl)-4-methylpent-1-en-3-one is sourced from PubChem (CID 6284815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).