2-[(1S)-1-chloro-2-hydroxyethyl]-4,4-dimethylcyclohexa-2,5-dien-1-one

C10H13ClO2 — CID 162960958

IUPAC2-[(1S)-1-chloro-2-hydroxyethyl]-4,4-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1(C)C=CC(=O)C([C@H](Cl)CO)=C1
InChIInChI=1S/C10H13ClO2/c1-10(2)4-3-9(13)7(5-10)8(11)6-12/h3-5,8,12H,6H2,1-2H3/t8-/m1/s1
InChIKeyWMIMRGFYQPHFQY-MRVPVSSYSA-N
MW200.66 g/mol
LogP1.68
Rot. Bonds2

About 2-[(1S)-1-chloro-2-hydroxyethyl]-4,4-dimethylcyclohexa-2,5-dien-1-one

2-[(1S)-1-chloro-2-hydroxyethyl]-4,4-dimethylcyclohexa-2,5-dien-1-one (PubChem CID 162960958) has the molecular formula C10H13ClO2 and a molecular weight of 200.66 g/mol. Its IUPAC name is 2-[(1S)-1-chloro-2-hydroxyethyl]-4,4-dimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-[(1S)-1-chloro-2-hydroxyethyl]-4,4-dimethylcyclohexa-2,5-dien-1-one
PubChem CID162960958
Molecular FormulaC10H13ClO2
Molecular Weight200.66 g/mol
Exact Mass200.06
IUPAC Name2-[(1S)-1-chloro-2-hydroxyethyl]-4,4-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1(C)C=CC(=O)C([C@H](Cl)CO)=C1
InChIInChI=1S/C10H13ClO2/c1-10(2)4-3-9(13)7(5-10)8(11)6-12/h3-5,8,12H,6H2,1-2H3/t8-/m1/s1
InChIKeyWMIMRGFYQPHFQY-MRVPVSSYSA-N
XLogP1.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.66
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1S)-1-chloro-2-hydroxyethyl]-4,4-dimethylcyclohexa-2,5-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3,3-dimethyl-6-oxocyclohexa-1,4-diene-1-carboxylate
CID 10965121
(3,3,6,7-tetramethylcyclohepta-1,4,6-trien-1-yl)oxymethanol
CID 155712085
2-ethyl-5,5-dimethylcyclopenta-1,3-diene
CID 572140
2-bromo-5,5-dimethylcyclopenta-1,3-diene
CID 10844938
6,6,14,14-tetramethyltricyclo[9.5.0.03,9]hexadeca-1(11),3(9),4,7,12,15-hexaene-2,10-dione
CID 142049970
(2E,5Z,8Z)-4,7-dibromo-2-hydroxy-4,7-dimethylcyclonona-2,5,8-trien-1-one
CID 143697359
2-(hydroxymethyl)-6-methoxy-6-methylpyridin-3-one
CID 155932656
2,4-ditert-butyl-7,7-dimethylcyclohepta-1,3,5-triene
CID 546588
2,4-dimethyl-4-prop-1-en-2-ylcyclohexa-2,5-dien-1-one
CID 58388155
1,3-dimethyl-4-oxocyclohexa-2,5-diene-1-carboxamide
CID 58388165
ethyl 3-hydroxy-3-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate
CID 10442660
3-chloro-5,5-dimethyl-1H-azepin-2-one
CID 170556905

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-chloro-2-hydroxyethyl]-4,4-dimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 2-[(1S)-1-chloro-2-hydroxyethyl]-4,4-dimethylcyclohexa-2,5-dien-1-one (CID 162960958) is 2-[(1S)-1-chloro-2-hydroxyethyl]-4,4-dimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-[(1S)-1-chloro-2-hydroxyethyl]-4,4-dimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-[(1S)-1-chloro-2-hydroxyethyl]-4,4-dimethylcyclohexa-2,5-dien-1-one is CC1(C)C=CC(=O)C([C@H](Cl)CO)=C1.
What is the InChIKey of 2-[(1S)-1-chloro-2-hydroxyethyl]-4,4-dimethylcyclohexa-2,5-dien-1-one?
The InChIKey is WMIMRGFYQPHFQY-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H13ClO2/c1-10(2)4-3-9(13)7(5-10)8(11)6-12/h3-5,8,12H,6H2,1-2H3/t8-/m1/s1.
What are the key properties of 2-[(1S)-1-chloro-2-hydroxyethyl]-4,4-dimethylcyclohexa-2,5-dien-1-one?
2-[(1S)-1-chloro-2-hydroxyethyl]-4,4-dimethylcyclohexa-2,5-dien-1-one has a molecular weight of 200.66 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-chloro-2-hydroxyethyl]-4,4-dimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 162960958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).