5-(4-chlorophenyl)-5-hydroxy-2,2-dimethylhexan-3-one

C14H19ClO2 — CID 539876

IUPAC5-(4-chlorophenyl)-5-hydroxy-2,2-dimethylhexan-3-one
SMILESCC(C)(C)C(=O)CC(C)(O)c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClO2/c1-13(2,3)12(16)9-14(4,17)10-5-7-11(15)8-6-10/h5-8,17H,9H2,1-4H3
InChIKeyZRTCFZYMFAPHJY-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.55
Rot. Bonds3

About 5-(4-chlorophenyl)-5-hydroxy-2,2-dimethylhexan-3-one

5-(4-chlorophenyl)-5-hydroxy-2,2-dimethylhexan-3-one (PubChem CID 539876) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-5-hydroxy-2,2-dimethylhexan-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-5-hydroxy-2,2-dimethylhexan-3-one
PubChem CID539876
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Name5-(4-chlorophenyl)-5-hydroxy-2,2-dimethylhexan-3-one
SMILESCC(C)(C)C(=O)CC(C)(O)c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClO2/c1-13(2,3)12(16)9-14(4,17)10-5-7-11(15)8-6-10/h5-8,17H,9H2,1-4H3
InChIKeyZRTCFZYMFAPHJY-UHFFFAOYSA-N
XLogP3.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 6617
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CID 74808
2-(4-Chlorophenyl)-2-methylpropionic acid
CID 80406
2-(2-Chlorophenyl)-2-hydroxycyclohexan-1-one
CID 129318411
Ethyl 3-(4-chlorophenyl)-3-hydroxybutanoate
CID 89439
3-(4-Chlorophenyl)-3-hydroxypropanoic acid
CID 11390037
2-(4-Chlorophenyl)butan-2-ol
CID 15590446
2-[(2-Chlorophenyl)-hydroxymethyl]pent-1-en-3-one
CID 11957929
1-(4-Chlorophenyl)-5-hydroxyoctan-3-one
CID 156014244
3-Buten-2-one, 3-[(4-chlorophenyl)hydroxymethyl]-
CID 11790495

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-5-hydroxy-2,2-dimethylhexan-3-one?
The IUPAC name of 5-(4-chlorophenyl)-5-hydroxy-2,2-dimethylhexan-3-one (CID 539876) is 5-(4-chlorophenyl)-5-hydroxy-2,2-dimethylhexan-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-5-hydroxy-2,2-dimethylhexan-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-5-hydroxy-2,2-dimethylhexan-3-one is CC(C)(C)C(=O)CC(C)(O)c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-5-hydroxy-2,2-dimethylhexan-3-one?
The InChIKey is ZRTCFZYMFAPHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2/c1-13(2,3)12(16)9-14(4,17)10-5-7-11(15)8-6-10/h5-8,17H,9H2,1-4H3.
What are the key properties of 5-(4-chlorophenyl)-5-hydroxy-2,2-dimethylhexan-3-one?
5-(4-chlorophenyl)-5-hydroxy-2,2-dimethylhexan-3-one has a molecular weight of 254.76 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-5-hydroxy-2,2-dimethylhexan-3-one is sourced from PubChem (CID 539876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).