1-(4-chlorophenyl)-4,4-dimethylpentane-2,3-dione

C13H15ClO2 — CID 13228660

IUPAC1-(4-chlorophenyl)-4,4-dimethylpentane-2,3-dione
SMILESCC(C)(C)C(=O)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO2/c1-13(2,3)12(16)11(15)8-9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3
InChIKeyOQMWPPRRQOCCTH-UHFFFAOYSA-N
MW238.71 g/mol
LogP3.07
Rot. Bonds3

About 1-(4-chlorophenyl)-4,4-dimethylpentane-2,3-dione

1-(4-chlorophenyl)-4,4-dimethylpentane-2,3-dione (PubChem CID 13228660) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4,4-dimethylpentane-2,3-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4,4-dimethylpentane-2,3-dione
PubChem CID13228660
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Name1-(4-chlorophenyl)-4,4-dimethylpentane-2,3-dione
SMILESCC(C)(C)C(=O)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO2/c1-13(2,3)12(16)11(15)8-9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3
InChIKeyOQMWPPRRQOCCTH-UHFFFAOYSA-N
XLogP3.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)acetate
CID 5460378
methyl 3-(4-chlorophenyl)-2-oxopropanoate
CID 8008517
1,3-bis(4-chlorophenyl)propan-2-one
CID 11097890
2-(4-chlorophenyl)ethyl 3,3-dimethyl-2-oxobutanoate
CID 155660628
1-(4-chlorophenyl)butan-2-one
CID 39237509
N-tert-butyl-2-[4-(4-chlorophenyl)phenyl]acetamide
CID 59659873
2-(4-chlorophenyl)-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65110146
2-(4-chlorophenyl)acetyl iodide
CID 89264950
1-(4-chlorophenyl)-4-methoxy-4-methylpentan-2-one
CID 103023041
2-(4-chlorophenyl)-N-[(2R)-3,3-dimethylbutan-2-yl]acetamide
CID 42561774
2-(4-chlorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)acetamide
CID 115884674
1-(4-chlorophenyl)-3-hydroxypropan-2-one
CID 12071752

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4,4-dimethylpentane-2,3-dione?
The IUPAC name of 1-(4-chlorophenyl)-4,4-dimethylpentane-2,3-dione (CID 13228660) is 1-(4-chlorophenyl)-4,4-dimethylpentane-2,3-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-4,4-dimethylpentane-2,3-dione?
The canonical SMILES for 1-(4-chlorophenyl)-4,4-dimethylpentane-2,3-dione is CC(C)(C)C(=O)C(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4,4-dimethylpentane-2,3-dione?
The InChIKey is OQMWPPRRQOCCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2/c1-13(2,3)12(16)11(15)8-9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-4,4-dimethylpentane-2,3-dione?
1-(4-chlorophenyl)-4,4-dimethylpentane-2,3-dione has a molecular weight of 238.71 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4,4-dimethylpentane-2,3-dione is sourced from PubChem (CID 13228660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).