(4S)-2-(2-chloroethyl)-4-hydroxy-3-methylcyclopent-2-en-1-one

C8H11ClO2 — CID 67655841

IUPAC(4S)-2-(2-chloroethyl)-4-hydroxy-3-methylcyclopent-2-en-1-one
SMILESCC1=C(CCCl)C(=O)C[C@@H]1O
InChIInChI=1S/C8H11ClO2/c1-5-6(2-3-9)8(11)4-7(5)10/h7,10H,2-4H2,1H3/t7-/m0/s1
InChIKeyIOYMZCNMRZEHJI-ZETCQYMHSA-N
MW174.63 g/mol
LogP1.27
Rot. Bonds2

About (4S)-2-(2-chloroethyl)-4-hydroxy-3-methylcyclopent-2-en-1-one

(4S)-2-(2-chloroethyl)-4-hydroxy-3-methylcyclopent-2-en-1-one (PubChem CID 67655841) has the molecular formula C8H11ClO2 and a molecular weight of 174.63 g/mol. Its IUPAC name is (4S)-2-(2-chloroethyl)-4-hydroxy-3-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S)-2-(2-chloroethyl)-4-hydroxy-3-methylcyclopent-2-en-1-one
PubChem CID67655841
Molecular FormulaC8H11ClO2
Molecular Weight174.63 g/mol
Exact Mass174.04
IUPAC Name(4S)-2-(2-chloroethyl)-4-hydroxy-3-methylcyclopent-2-en-1-one
SMILESCC1=C(CCCl)C(=O)C[C@@H]1O
InChIInChI=1S/C8H11ClO2/c1-5-6(2-3-9)8(11)4-7(5)10/h7,10H,2-4H2,1H3/t7-/m0/s1
InChIKeyIOYMZCNMRZEHJI-ZETCQYMHSA-N
XLogP1.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-(2-chloroethyl)-4-hydroxy-3-methylcyclopent-2-en-1-one?
The IUPAC name of (4S)-2-(2-chloroethyl)-4-hydroxy-3-methylcyclopent-2-en-1-one (CID 67655841) is (4S)-2-(2-chloroethyl)-4-hydroxy-3-methylcyclopent-2-en-1-one.
What is the SMILES notation for (4S)-2-(2-chloroethyl)-4-hydroxy-3-methylcyclopent-2-en-1-one?
The canonical SMILES for (4S)-2-(2-chloroethyl)-4-hydroxy-3-methylcyclopent-2-en-1-one is CC1=C(CCCl)C(=O)C[C@@H]1O.
What is the InChIKey of (4S)-2-(2-chloroethyl)-4-hydroxy-3-methylcyclopent-2-en-1-one?
The InChIKey is IOYMZCNMRZEHJI-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H11ClO2/c1-5-6(2-3-9)8(11)4-7(5)10/h7,10H,2-4H2,1H3/t7-/m0/s1.
What are the key properties of (4S)-2-(2-chloroethyl)-4-hydroxy-3-methylcyclopent-2-en-1-one?
(4S)-2-(2-chloroethyl)-4-hydroxy-3-methylcyclopent-2-en-1-one has a molecular weight of 174.63 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(2-chloroethyl)-4-hydroxy-3-methylcyclopent-2-en-1-one is sourced from PubChem (CID 67655841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).