(4R,5S)-4-chloro-5-ethenyl-5-hydroxy-2,3-dimethylcyclopent-2-en-1-one

C9H11ClO2 — CID 131076652

IUPAC(4R,5S)-4-chloro-5-ethenyl-5-hydroxy-2,3-dimethylcyclopent-2-en-1-one
SMILESC=C[C@]1(O)C(=O)C(C)=C(C)[C@H]1Cl
InChIInChI=1S/C9H11ClO2/c1-4-9(12)7(10)5(2)6(3)8(9)11/h4,7,12H,1H2,2-3H3/t7-,9-/m1/s1
InChIKeyXPVGFJWSNJOZIB-VXNVDRBHSA-N
MW186.64 g/mol
LogP1.43
Rot. Bonds1

About (4R,5S)-4-chloro-5-ethenyl-5-hydroxy-2,3-dimethylcyclopent-2-en-1-one

(4R,5S)-4-chloro-5-ethenyl-5-hydroxy-2,3-dimethylcyclopent-2-en-1-one (PubChem CID 131076652) has the molecular formula C9H11ClO2 and a molecular weight of 186.64 g/mol. Its IUPAC name is (4R,5S)-4-chloro-5-ethenyl-5-hydroxy-2,3-dimethylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R,5S)-4-chloro-5-ethenyl-5-hydroxy-2,3-dimethylcyclopent-2-en-1-one
PubChem CID131076652
Molecular FormulaC9H11ClO2
Molecular Weight186.64 g/mol
Exact Mass186.04
IUPAC Name(4R,5S)-4-chloro-5-ethenyl-5-hydroxy-2,3-dimethylcyclopent-2-en-1-one
SMILESC=C[C@]1(O)C(=O)C(C)=C(C)[C@H]1Cl
InChIInChI=1S/C9H11ClO2/c1-4-9(12)7(10)5(2)6(3)8(9)11/h4,7,12H,1H2,2-3H3/t7-,9-/m1/s1
InChIKeyXPVGFJWSNJOZIB-VXNVDRBHSA-N
XLogP1.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 51.43
H-Bond Donors ≤ 51
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 (4R,5S)-4-chloro-5-ethenyl-5-hydroxy-2,3-dimethylcyclopent-2-en-1-one?
The IUPAC name of (4R,5S)-4-chloro-5-ethenyl-5-hydroxy-2,3-dimethylcyclopent-2-en-1-one (CID 131076652) is (4R,5S)-4-chloro-5-ethenyl-5-hydroxy-2,3-dimethylcyclopent-2-en-1-one.
What is the SMILES notation for (4R,5S)-4-chloro-5-ethenyl-5-hydroxy-2,3-dimethylcyclopent-2-en-1-one?
The canonical SMILES for (4R,5S)-4-chloro-5-ethenyl-5-hydroxy-2,3-dimethylcyclopent-2-en-1-one is C=C[C@]1(O)C(=O)C(C)=C(C)[C@H]1Cl.
What is the InChIKey of (4R,5S)-4-chloro-5-ethenyl-5-hydroxy-2,3-dimethylcyclopent-2-en-1-one?
The InChIKey is XPVGFJWSNJOZIB-VXNVDRBHSA-N. The full InChI is InChI=1S/C9H11ClO2/c1-4-9(12)7(10)5(2)6(3)8(9)11/h4,7,12H,1H2,2-3H3/t7-,9-/m1/s1.
What are the key properties of (4R,5S)-4-chloro-5-ethenyl-5-hydroxy-2,3-dimethylcyclopent-2-en-1-one?
(4R,5S)-4-chloro-5-ethenyl-5-hydroxy-2,3-dimethylcyclopent-2-en-1-one has a molecular weight of 186.64 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-chloro-5-ethenyl-5-hydroxy-2,3-dimethylcyclopent-2-en-1-one is sourced from PubChem (CID 131076652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).