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

C8H10ClO2+ — CID 139242899

IUPAC[(1R)-3-chlorocyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[CH+]C(Cl)=CCC1
InChIInChI=1S/C8H10ClO2/c1-6(10)11-8-4-2-3-7(9)5-8/h3,5,8H,2,4H2,1H3/q+1/t8-/m0/s1
InChIKeyOACUDWAZDHVTAQ-QMMMGPOBSA-N
MW173.62 g/mol
LogP2.04
Rot. Bonds1

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

[(1R)-3-chlorocyclohex-3-en-1-yl] acetate (PubChem CID 139242899) has the molecular formula C8H10ClO2+ and a molecular weight of 173.62 g/mol. Its IUPAC name is [(1R)-3-chlorocyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R)-3-chlorocyclohex-3-en-1-yl] acetate
PubChem CID139242899
Molecular FormulaC8H10ClO2+
Molecular Weight173.62 g/mol
Exact Mass173.04
IUPAC Name[(1R)-3-chlorocyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[CH+]C(Cl)=CCC1
InChIInChI=1S/C8H10ClO2/c1-6(10)11-8-4-2-3-7(9)5-8/h3,5,8H,2,4H2,1H3/q+1/t8-/m0/s1
InChIKeyOACUDWAZDHVTAQ-QMMMGPOBSA-N
XLogP2.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.62
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Cyclohexen-1-yl acetate
CID 538056
[(1S,2R)-2-bromo-3-chlorocyclohex-3-en-1-yl] acetate
CID 125475507
(1alpha,2beta,3alpha,6beta)-3,6-Dichlorocyclohex-4-ene-1,2-diyl diacetate
CID 139066925
Cyclohex-3-en-1-yl propanoate
CID 14090507
[(1S)-cyclohex-3-en-1-yl] acetate
CID 145682624
[(1R)-cyclohex-3-en-1-yl] propanoate
CID 163862441
[(1R)-cyclohex-3-en-1-yl] acetate
CID 174826326
(4-Chlorocyclohex-3-en-1-yl) acetate
CID 175526914
[(Z)-4,6-dichlorohex-4-en-2-yl] acetate
CID 13099182
[(1R,2S)-2-chlorocyclohex-3-en-1-yl] acetate
CID 130847595
[(1R,2R)-2-chlorocyclohex-3-en-1-yl] acetate
CID 130949424

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-chlorocyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1R)-3-chlorocyclohex-3-en-1-yl] acetate (CID 139242899) is [(1R)-3-chlorocyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1R)-3-chlorocyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1R)-3-chlorocyclohex-3-en-1-yl] acetate is CC(=O)O[C@@H]1[CH+]C(Cl)=CCC1.
What is the InChIKey of [(1R)-3-chlorocyclohex-3-en-1-yl] acetate?
The InChIKey is OACUDWAZDHVTAQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H10ClO2/c1-6(10)11-8-4-2-3-7(9)5-8/h3,5,8H,2,4H2,1H3/q+1/t8-/m0/s1.
What are the key properties of [(1R)-3-chlorocyclohex-3-en-1-yl] acetate?
[(1R)-3-chlorocyclohex-3-en-1-yl] acetate has a molecular weight of 173.62 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-chlorocyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 139242899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).