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

C14H17ClO2 — CID 15903801

IUPAC1-(4-chlorophenyl)-2,2,4-trimethylpentane-1,3-dione
SMILESCC(C)C(=O)C(C)(C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClO2/c1-9(2)12(16)14(3,4)13(17)10-5-7-11(15)8-6-10/h5-9H,1-4H3
InChIKeyGJKKUYBLTATHDK-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.77
Rot. Bonds4

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

1-(4-chlorophenyl)-2,2,4-trimethylpentane-1,3-dione (PubChem CID 15903801) has the molecular formula C14H17ClO2 and a molecular weight of 252.74 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2,2,4-trimethylpentane-1,3-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2,2,4-trimethylpentane-1,3-dione
PubChem CID15903801
Molecular FormulaC14H17ClO2
Molecular Weight252.74 g/mol
Exact Mass252.09
IUPAC Name1-(4-chlorophenyl)-2,2,4-trimethylpentane-1,3-dione
SMILESCC(C)C(=O)C(C)(C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClO2/c1-9(2)12(16)14(3,4)13(17)10-5-7-11(15)8-6-10/h5-9H,1-4H3
InChIKeyGJKKUYBLTATHDK-UHFFFAOYSA-N
XLogP3.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,2,4-trimethyl-1-(4-methylphenyl)pentane-1,3-dione
CID 15905281
1-(4-chlorophenyl)-3,3-difluoro-2-methylbutan-1-one
CID 130605207
1-(4-chlorophenyl)-2-methylbutane-1,3-dione
CID 83533665
1,3-bis(4-chlorophenyl)-2-methylpropan-1-one
CID 86090557
1-(4-chlorophenyl)-2-methyl-2-phenylpropan-1-one
CID 43160394
bis((E)-but-2-enedioic acid);2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-one
CID 131698964
6-amino-4-(4-chlorophenyl)-2,4-dimethylhexan-3-one
CID 59670752
1-(4-chlorophenyl)-3,3-dimethyl-2-trimethylsilyloxybutan-1-one
CID 57187117
1-(4-chlorophenyl)-2-(diethylamino)-2-methylpropan-1-one
CID 79054221
3-(4-chlorophenyl)-2-methyl-3-oxopropanal
CID 175484761
4-chloro(13C)benzoic acid
CID 66995527
1-(4-chlorophenyl)-2-hydroperoxy-3-(2-hydroxypropoxy)-2-methylpropan-1-one
CID 88505367

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2,2,4-trimethylpentane-1,3-dione?
The IUPAC name of 1-(4-chlorophenyl)-2,2,4-trimethylpentane-1,3-dione (CID 15903801) is 1-(4-chlorophenyl)-2,2,4-trimethylpentane-1,3-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-2,2,4-trimethylpentane-1,3-dione?
The canonical SMILES for 1-(4-chlorophenyl)-2,2,4-trimethylpentane-1,3-dione is CC(C)C(=O)C(C)(C)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2,2,4-trimethylpentane-1,3-dione?
The InChIKey is GJKKUYBLTATHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO2/c1-9(2)12(16)14(3,4)13(17)10-5-7-11(15)8-6-10/h5-9H,1-4H3.
What are the key properties of 1-(4-chlorophenyl)-2,2,4-trimethylpentane-1,3-dione?
1-(4-chlorophenyl)-2,2,4-trimethylpentane-1,3-dione has a molecular weight of 252.74 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2,2,4-trimethylpentane-1,3-dione is sourced from PubChem (CID 15903801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).