(E)-1-(4-chlorophenyl)-4,4-dimethylpent-1-en-3-one

C13H15ClO — CID 5388510

IUPAC(E)-1-(4-chlorophenyl)-4,4-dimethylpent-1-en-3-one
SMILESCC(C)(C)C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO/c1-13(2,3)12(15)9-6-10-4-7-11(14)8-5-10/h4-9H,1-3H3/b9-6+
InChIKeyLXJZYHPGRKBVGF-RMKNXTFCSA-N
MW222.72 g/mol
LogP3.97
Rot. Bonds2

About (E)-1-(4-chlorophenyl)-4,4-dimethylpent-1-en-3-one

(E)-1-(4-chlorophenyl)-4,4-dimethylpent-1-en-3-one (PubChem CID 5388510) has the molecular formula C13H15ClO and a molecular weight of 222.72 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-4,4-dimethylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-4,4-dimethylpent-1-en-3-one
PubChem CID5388510
Molecular FormulaC13H15ClO
Molecular Weight222.72 g/mol
Exact Mass222.08
IUPAC Name(E)-1-(4-chlorophenyl)-4,4-dimethylpent-1-en-3-one
SMILESCC(C)(C)C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO/c1-13(2,3)12(15)9-6-10-4-7-11(14)8-5-10/h4-9H,1-3H3/b9-6+
InChIKeyLXJZYHPGRKBVGF-RMKNXTFCSA-N
XLogP3.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 53.97
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

P-Chloroacetophenone
CID 7467
4'-Chloropropiophenone
CID 22697
1-(4-Chlorophenyl)-4,4-dimethyl-3-pentanone
CID 94617
3-(4-Chlorophenyl)prop-2-enal
CID 5924929
1-(4-Chlorophenyl)-2-methylpropan-1-one
CID 72865
2,4-Pentanedione, 3-(3,4-dichlorobenzylidene)-
CID 98720
4-(4-Chlorophenyl)-3-buten-2-one
CID 736572
4'-Chlorobutyrophenone
CID 70321
1-(p-Chlorophenyl)acetone
CID 79699
2-(4-Chlorobenzylidene)cyclopentanone
CID 11009103
(1E,4E)-1,5-bis(4-chlorophenyl)penta-1,4-dien-3-one
CID 5378584
4'-Chlorovalerophenone
CID 90686

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-4,4-dimethylpent-1-en-3-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-4,4-dimethylpent-1-en-3-one (CID 5388510) is (E)-1-(4-chlorophenyl)-4,4-dimethylpent-1-en-3-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-4,4-dimethylpent-1-en-3-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-4,4-dimethylpent-1-en-3-one is CC(C)(C)C(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-4,4-dimethylpent-1-en-3-one?
The InChIKey is LXJZYHPGRKBVGF-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H15ClO/c1-13(2,3)12(15)9-6-10-4-7-11(14)8-5-10/h4-9H,1-3H3/b9-6+.
What are the key properties of (E)-1-(4-chlorophenyl)-4,4-dimethylpent-1-en-3-one?
(E)-1-(4-chlorophenyl)-4,4-dimethylpent-1-en-3-one has a molecular weight of 222.72 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-4,4-dimethylpent-1-en-3-one is sourced from PubChem (CID 5388510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).