[(1R,4S)-4-chloro-3-methylcyclohex-2-en-1-yl] acetate

C9H13ClO2 — CID 130934636

IUPAC[(1R,4S)-4-chloro-3-methylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C(C)[C@@H](Cl)CC1
InChIInChI=1S/C9H13ClO2/c1-6-5-8(12-7(2)11)3-4-9(6)10/h5,8-9H,3-4H2,1-2H3/t8-,9+/m1/s1
InChIKeyLHZHTOBEKORCEG-BDAKNGLRSA-N
MW188.65 g/mol
LogP2.27
Rot. Bonds1

About [(1R,4S)-4-chloro-3-methylcyclohex-2-en-1-yl] acetate

[(1R,4S)-4-chloro-3-methylcyclohex-2-en-1-yl] acetate (PubChem CID 130934636) has the molecular formula C9H13ClO2 and a molecular weight of 188.65 g/mol. Its IUPAC name is [(1R,4S)-4-chloro-3-methylcyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4S)-4-chloro-3-methylcyclohex-2-en-1-yl] acetate
PubChem CID130934636
Molecular FormulaC9H13ClO2
Molecular Weight188.65 g/mol
Exact Mass188.06
IUPAC Name[(1R,4S)-4-chloro-3-methylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C(C)[C@@H](Cl)CC1
InChIInChI=1S/C9H13ClO2/c1-6-5-8(12-7(2)11)3-4-9(6)10/h5,8-9H,3-4H2,1-2H3/t8-,9+/m1/s1
InChIKeyLHZHTOBEKORCEG-BDAKNGLRSA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.65
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1R,4S)-4-chloro-3-methylcyclohex-2-en-1-yl] acetate 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

2-Cyclohexen-1-ol, 3-methyl-, acetate
CID 3018590
Coibacin D
CID 102452154
6-Chloro-3,7-dimethyl-2,7-octadienyl acetate
CID 6537011
2-Methyl-cyclohex-2-en-1-yl acetate
CID 12635158
[(1S)-2-methylcyclohex-2-en-1-yl] acetate
CID 5325693
cis-1-Acetoxy-4-chloro-2-cyclohexene
CID 11137633
cis-3-Acetoxy-6-chlorocyclohexene
CID 12936434
(4-Chlorocyclohex-2-en-1-yl) acetate
CID 12936435
[(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] acetate
CID 19981581
(6-Chloro-3,7-dimethylocta-2,7-dienyl) acetate
CID 584614
(2Z)-6-Chloro-3,7-dimethyl-2,7-octadienol, acetate
CID 5372069
(4-Chlorocyclohept-2-en-1-yl) acetate
CID 12936437

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-4-chloro-3-methylcyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1R,4S)-4-chloro-3-methylcyclohex-2-en-1-yl] acetate (CID 130934636) is [(1R,4S)-4-chloro-3-methylcyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,4S)-4-chloro-3-methylcyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1R,4S)-4-chloro-3-methylcyclohex-2-en-1-yl] acetate is CC(=O)O[C@H]1C=C(C)[C@@H](Cl)CC1.
What is the InChIKey of [(1R,4S)-4-chloro-3-methylcyclohex-2-en-1-yl] acetate?
The InChIKey is LHZHTOBEKORCEG-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H13ClO2/c1-6-5-8(12-7(2)11)3-4-9(6)10/h5,8-9H,3-4H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of [(1R,4S)-4-chloro-3-methylcyclohex-2-en-1-yl] acetate?
[(1R,4S)-4-chloro-3-methylcyclohex-2-en-1-yl] acetate has a molecular weight of 188.65 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-4-chloro-3-methylcyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 130934636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).