(1R,4S)-4-chlorocyclohex-2-en-1-ol;[(1R,4S)-4-chlorocyclohex-2-en-1-yl] acetate

C14H20Cl2O3 — CID 157380706

IUPAC(1R,4S)-4-chlorocyclohex-2-en-1-ol;[(1R,4S)-4-chlorocyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@H](Cl)CC1.O[C@H]1C=C[C@@H](Cl)CC1
InChIInChI=1S/C8H11ClO2.C6H9ClO/c1-6(10)11-8-4-2-7(9)3-5-8;7-5-1-3-6(8)4-2-5/h2,4,7-8H,3,5H2,1H3;1,3,5-6,8H,2,4H2/t7-,8+;5-,6+/m11/s1
InChIKeyBKVULTZJJVWOOY-KBNBBVIQSA-N
MW307.22 g/mol
LogP3.18
Rot. Bonds1

About (1R,4S)-4-chlorocyclohex-2-en-1-ol;[(1R,4S)-4-chlorocyclohex-2-en-1-yl] acetate

(1R,4S)-4-chlorocyclohex-2-en-1-ol;[(1R,4S)-4-chlorocyclohex-2-en-1-yl] acetate (PubChem CID 157380706) has the molecular formula C14H20Cl2O3 and a molecular weight of 307.22 g/mol. Its IUPAC name is (1R,4S)-4-chlorocyclohex-2-en-1-ol;[(1R,4S)-4-chlorocyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name(1R,4S)-4-chlorocyclohex-2-en-1-ol;[(1R,4S)-4-chlorocyclohex-2-en-1-yl] acetate
PubChem CID157380706
Molecular FormulaC14H20Cl2O3
Molecular Weight307.22 g/mol
Exact Mass306.08
IUPAC Name(1R,4S)-4-chlorocyclohex-2-en-1-ol;[(1R,4S)-4-chlorocyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@H](Cl)CC1.O[C@H]1C=C[C@@H](Cl)CC1
InChIInChI=1S/C8H11ClO2.C6H9ClO/c1-6(10)11-8-4-2-7(9)3-5-8;7-5-1-3-6(8)4-2-5/h2,4,7-8H,3,5H2,1H3;1,3,5-6,8H,2,4H2/t7-,8+;5-,6+/m11/s1
InChIKeyBKVULTZJJVWOOY-KBNBBVIQSA-N
XLogP3.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4S)-4-chlorocyclohex-2-en-1-ol;[(1R,4S)-4-chlorocyclohex-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

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
[(1R)-4-chlorocyclohex-2-en-1-yl] acetate
CID 142254290
[(1R,4S)-4-chlorocyclohex-2-en-1-yl] acetate;cyclohexa-1,3-diene
CID 162202414
[(1S,4S)-4-chlorocyclohex-2-en-1-yl] acetate
CID 10654834
[(1R,4R)-4-chlorocyclohex-2-en-1-yl] acetate
CID 10821132
2-Cyclohexen-1-ol, 4-chloro-, acetate, cis-
CID 71417438
(4-Chlorocyclohex-2-en-1-yl) propanoate
CID 129994028

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-4-chlorocyclohex-2-en-1-ol;[(1R,4S)-4-chlorocyclohex-2-en-1-yl] acetate?
The IUPAC name of (1R,4S)-4-chlorocyclohex-2-en-1-ol;[(1R,4S)-4-chlorocyclohex-2-en-1-yl] acetate (CID 157380706) is (1R,4S)-4-chlorocyclohex-2-en-1-ol;[(1R,4S)-4-chlorocyclohex-2-en-1-yl] acetate.
What is the SMILES notation for (1R,4S)-4-chlorocyclohex-2-en-1-ol;[(1R,4S)-4-chlorocyclohex-2-en-1-yl] acetate?
The canonical SMILES for (1R,4S)-4-chlorocyclohex-2-en-1-ol;[(1R,4S)-4-chlorocyclohex-2-en-1-yl] acetate is CC(=O)O[C@H]1C=C[C@@H](Cl)CC1.O[C@H]1C=C[C@@H](Cl)CC1.
What is the InChIKey of (1R,4S)-4-chlorocyclohex-2-en-1-ol;[(1R,4S)-4-chlorocyclohex-2-en-1-yl] acetate?
The InChIKey is BKVULTZJJVWOOY-KBNBBVIQSA-N. The full InChI is InChI=1S/C8H11ClO2.C6H9ClO/c1-6(10)11-8-4-2-7(9)3-5-8;7-5-1-3-6(8)4-2-5/h2,4,7-8H,3,5H2,1H3;1,3,5-6,8H,2,4H2/t7-,8+;5-,6+/m11/s1.
What are the key properties of (1R,4S)-4-chlorocyclohex-2-en-1-ol;[(1R,4S)-4-chlorocyclohex-2-en-1-yl] acetate?
(1R,4S)-4-chlorocyclohex-2-en-1-ol;[(1R,4S)-4-chlorocyclohex-2-en-1-yl] acetate has a molecular weight of 307.22 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-4-chlorocyclohex-2-en-1-ol;[(1R,4S)-4-chlorocyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 157380706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).