[(1R,2S)-2-chlorocyclohex-3-en-1-yl] acetate

C8H11ClO2 — CID 130847595

IUPAC[(1R,2S)-2-chlorocyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1CCC=C[C@@H]1Cl
InChIInChI=1S/C8H11ClO2/c1-6(10)11-8-5-3-2-4-7(8)9/h2,4,7-8H,3,5H2,1H3/t7-,8+/m0/s1
InChIKeyNSQPNUCUXSTDHK-JGVFFNPUSA-N
MW174.63 g/mol
LogP1.88
Rot. Bonds1

About [(1R,2S)-2-chlorocyclohex-3-en-1-yl] acetate

[(1R,2S)-2-chlorocyclohex-3-en-1-yl] acetate (PubChem CID 130847595) has the molecular formula C8H11ClO2 and a molecular weight of 174.63 g/mol. Its IUPAC name is [(1R,2S)-2-chlorocyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,2S)-2-chlorocyclohex-3-en-1-yl] acetate
PubChem CID130847595
Molecular FormulaC8H11ClO2
Molecular Weight174.63 g/mol
Exact Mass174.04
IUPAC Name[(1R,2S)-2-chlorocyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1CCC=C[C@@H]1Cl
InChIInChI=1S/C8H11ClO2/c1-6(10)11-8-5-3-2-4-7(8)9/h2,4,7-8H,3,5H2,1H3/t7-,8+/m0/s1
InChIKeyNSQPNUCUXSTDHK-JGVFFNPUSA-N
XLogP1.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 51.88
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'}

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Related Compounds

[(3Z,9Z,11E)-6-chlorotetradeca-3,9,11-trien-1-yn-7-yl] acetate
CID 45270506
[(3Z,6S,7S,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-yl] acetate
CID 14015816
[(3E,6S,7S,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-yl] acetate
CID 14015817
[(3Z,6S,7S,9Z)-7-chloropentadeca-3,9-dien-1-yn-6-yl] acetate
CID 15714776
[(3E,6S,7S,9Z)-7-chloropentadeca-3,9-dien-1-yn-6-yl] acetate
CID 15714777
[(3Z,6R,7R,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-yl] acetate
CID 162940009
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
[(3Z,6R,7S,9Z,12E)-6-chloropentadeca-3,9,12-trien-1-yn-7-yl] acetate
CID 162994868
(1alpha,2beta,3alpha,6beta)-3,6-Dichlorocyclohex-4-ene-1,2-diyl diacetate
CID 139066925
[(1R)-3-chlorocyclohex-3-en-1-yl] acetate
CID 139242899

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-chlorocyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1R,2S)-2-chlorocyclohex-3-en-1-yl] acetate (CID 130847595) is [(1R,2S)-2-chlorocyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1R,2S)-2-chlorocyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1R,2S)-2-chlorocyclohex-3-en-1-yl] acetate is CC(=O)O[C@@H]1CCC=C[C@@H]1Cl.
What is the InChIKey of [(1R,2S)-2-chlorocyclohex-3-en-1-yl] acetate?
The InChIKey is NSQPNUCUXSTDHK-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H11ClO2/c1-6(10)11-8-5-3-2-4-7(8)9/h2,4,7-8H,3,5H2,1H3/t7-,8+/m0/s1.
What are the key properties of [(1R,2S)-2-chlorocyclohex-3-en-1-yl] acetate?
[(1R,2S)-2-chlorocyclohex-3-en-1-yl] acetate has a molecular weight of 174.63 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-chlorocyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 130847595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).