acetic acid;(1S,4R)-4-chlorocyclohex-2-en-1-ol

C8H13ClO3 — CID 71417438

IUPACacetic acid;(1S,4R)-4-chlorocyclohex-2-en-1-ol
SMILESCC(=O)O.O[C@@H]1C=C[C@H](Cl)CC1
InChIInChI=1S/C6H9ClO.C2H4O2/c7-5-1-3-6(8)4-2-5;1-2(3)4/h1,3,5-6,8H,2,4H2;1H3,(H,3,4)/t5-,6+;/m0./s1
InChIKeyKIHLISCJPVOTJW-RIHPBJNCSA-N
MW192.64 g/mol
LogP1.40
Rot. Bonds

About acetic acid;(1S,4R)-4-chlorocyclohex-2-en-1-ol

acetic acid;(1S,4R)-4-chlorocyclohex-2-en-1-ol (PubChem CID 71417438) has the molecular formula C8H13ClO3 and a molecular weight of 192.64 g/mol. Its IUPAC name is acetic acid;(1S,4R)-4-chlorocyclohex-2-en-1-ol.

Molecular Properties

Compound Nameacetic acid;(1S,4R)-4-chlorocyclohex-2-en-1-ol
PubChem CID71417438
Molecular FormulaC8H13ClO3
Molecular Weight192.64 g/mol
Exact Mass192.06
IUPAC Nameacetic acid;(1S,4R)-4-chlorocyclohex-2-en-1-ol
SMILESCC(=O)O.O[C@@H]1C=C[C@H](Cl)CC1
InChIInChI=1S/C6H9ClO.C2H4O2/c7-5-1-3-6(8)4-2-5;1-2(3)4/h1,3,5-6,8H,2,4H2;1H3,(H,3,4)/t5-,6+;/m0./s1
InChIKeyKIHLISCJPVOTJW-RIHPBJNCSA-N
XLogP1.40
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.64
LogP ≤ 51.40
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of acetic acid;(1S,4R)-4-chlorocyclohex-2-en-1-ol?
The IUPAC name of acetic acid;(1S,4R)-4-chlorocyclohex-2-en-1-ol (CID 71417438) is acetic acid;(1S,4R)-4-chlorocyclohex-2-en-1-ol.
What is the SMILES notation for acetic acid;(1S,4R)-4-chlorocyclohex-2-en-1-ol?
The canonical SMILES for acetic acid;(1S,4R)-4-chlorocyclohex-2-en-1-ol is CC(=O)O.O[C@@H]1C=C[C@H](Cl)CC1.
What is the InChIKey of acetic acid;(1S,4R)-4-chlorocyclohex-2-en-1-ol?
The InChIKey is KIHLISCJPVOTJW-RIHPBJNCSA-N. The full InChI is InChI=1S/C6H9ClO.C2H4O2/c7-5-1-3-6(8)4-2-5;1-2(3)4/h1,3,5-6,8H,2,4H2;1H3,(H,3,4)/t5-,6+;/m0./s1.
What are the key properties of acetic acid;(1S,4R)-4-chlorocyclohex-2-en-1-ol?
acetic acid;(1S,4R)-4-chlorocyclohex-2-en-1-ol has a molecular weight of 192.64 g/mol, XLogP of 1.40, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(1S,4R)-4-chlorocyclohex-2-en-1-ol is sourced from PubChem (CID 71417438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).