1-(3-chlorophenyl)-1-hydroxyundecan-2-one

C17H25ClO2 — CID 57390851

IUPAC1-(3-chlorophenyl)-1-hydroxyundecan-2-one
SMILESCCCCCCCCCC(=O)C(O)c1cccc(Cl)c1
InChIInChI=1S/C17H25ClO2/c1-2-3-4-5-6-7-8-12-16(19)17(20)14-10-9-11-15(18)13-14/h9-11,13,17,20H,2-8,12H2,1H3
InChIKeyPQIMMXJVQZBSGM-UHFFFAOYSA-N
MW296.84 g/mol
LogP5.08
Rot. Bonds10

About 1-(3-chlorophenyl)-1-hydroxyundecan-2-one

1-(3-chlorophenyl)-1-hydroxyundecan-2-one (PubChem CID 57390851) has the molecular formula C17H25ClO2 and a molecular weight of 296.84 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-1-hydroxyundecan-2-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-1-hydroxyundecan-2-one
PubChem CID57390851
Molecular FormulaC17H25ClO2
Molecular Weight296.84 g/mol
Exact Mass296.15
IUPAC Name1-(3-chlorophenyl)-1-hydroxyundecan-2-one
SMILESCCCCCCCCCC(=O)C(O)c1cccc(Cl)c1
InChIInChI=1S/C17H25ClO2/c1-2-3-4-5-6-7-8-12-16(19)17(20)14-10-9-11-15(18)13-14/h9-11,13,17,20H,2-8,12H2,1H3
InChIKeyPQIMMXJVQZBSGM-UHFFFAOYSA-N
XLogP5.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.84
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Chloromandelic acid
CID 10299
2-Chloromandelic acid
CID 97720
Phenylacetylcarbinol, (-)-
CID 9920426
Cyclohexanone, 2-(p-chloro-alpha-hydroxybenzyl)-
CID 3045878
(-)-2-Chloromandelic acid
CID 2733641
(1S)-1-hydroxy-1-phenylpropan-2-one
CID 9815225
(R)-2-(3-Chlorophenyl)-2-hydroxyacetic acid
CID 2733127
3-Chloromandelic acid
CID 85981
1-Hydroxy-1-phenyl-2-propanone
CID 92733
(1R)-1-(3-chlorophenyl)propan-1-ol
CID 10920958
3-Chloro-alpha-ethylbenzenemethanol
CID 11147981
1,2-Bis(4-chlorophenyl)-2-hydroxyethanone
CID 219286

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-1-hydroxyundecan-2-one?
The IUPAC name of 1-(3-chlorophenyl)-1-hydroxyundecan-2-one (CID 57390851) is 1-(3-chlorophenyl)-1-hydroxyundecan-2-one.
What is the SMILES notation for 1-(3-chlorophenyl)-1-hydroxyundecan-2-one?
The canonical SMILES for 1-(3-chlorophenyl)-1-hydroxyundecan-2-one is CCCCCCCCCC(=O)C(O)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-1-hydroxyundecan-2-one?
The InChIKey is PQIMMXJVQZBSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClO2/c1-2-3-4-5-6-7-8-12-16(19)17(20)14-10-9-11-15(18)13-14/h9-11,13,17,20H,2-8,12H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-1-hydroxyundecan-2-one?
1-(3-chlorophenyl)-1-hydroxyundecan-2-one has a molecular weight of 296.84 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-1-hydroxyundecan-2-one is sourced from PubChem (CID 57390851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).