(4S)-2,3-dichloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one

C8H8Cl2O2 — CID 15939109

IUPAC(4S)-2,3-dichloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one
SMILESC=CC[C@]1(O)CC(=O)C(Cl)=C1Cl
InChIInChI=1S/C8H8Cl2O2/c1-2-3-8(12)4-5(11)6(9)7(8)10/h2,12H,1,3-4H2/t8-/m0/s1
InChIKeyVTKYNJQROIVSPT-QMMMGPOBSA-N
MW207.06 g/mol
LogP1.96
Rot. Bonds2

About (4S)-2,3-dichloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one

(4S)-2,3-dichloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one (PubChem CID 15939109) has the molecular formula C8H8Cl2O2 and a molecular weight of 207.06 g/mol. Its IUPAC name is (4S)-2,3-dichloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S)-2,3-dichloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one
PubChem CID15939109
Molecular FormulaC8H8Cl2O2
Molecular Weight207.06 g/mol
Exact Mass205.99
IUPAC Name(4S)-2,3-dichloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one
SMILESC=CC[C@]1(O)CC(=O)C(Cl)=C1Cl
InChIInChI=1S/C8H8Cl2O2/c1-2-3-8(12)4-5(11)6(9)7(8)10/h2,12H,1,3-4H2/t8-/m0/s1
InChIKeyVTKYNJQROIVSPT-QMMMGPOBSA-N
XLogP1.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.06
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Cyclopenten-1-one, 2,3-dichloro-4-hydroxy-4-(2-propenyl)-
CID 5324036
2,3-Dichloro-4-hydroxy-4-[(z)-2-octenyl]-2-cyclopentenone
CID 15480479
4-Tert-butyl-3-chloro-4-hydroxycyclopent-2-en-1-one
CID 10954309
4-Allyl-2-chloro-4-hydroxy-2-cyclopentenone
CID 11275293
2,3-Dichloro-4-ethenyl-4-hydroxycyclopent-2-en-1-one
CID 12115150
3-Chloro-4-ethyl-4-hydroxycyclopent-2-en-1-one
CID 15372161
3-Chloro-4-hydroxy-4-propan-2-ylcyclopent-2-en-1-one
CID 15372162
2,3-Dichloro-4-cyclopent-2-en-1-yl-4-hydroxycyclobut-2-en-1-one
CID 10013673
2-chloro-4-hydroxy-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one
CID 70460041
(4S)-2-chloro-4-hydroxy-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one
CID 13824445
2,3-Dichloro-4-hydroxy-4-(oct-2-EN-1-YL)cyclopent-2-EN-1-one
CID 71359732

Frequently Asked Questions

What is the IUPAC name of (4S)-2,3-dichloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one?
The IUPAC name of (4S)-2,3-dichloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one (CID 15939109) is (4S)-2,3-dichloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one.
What is the SMILES notation for (4S)-2,3-dichloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one?
The canonical SMILES for (4S)-2,3-dichloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one is C=CC[C@]1(O)CC(=O)C(Cl)=C1Cl.
What is the InChIKey of (4S)-2,3-dichloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one?
The InChIKey is VTKYNJQROIVSPT-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H8Cl2O2/c1-2-3-8(12)4-5(11)6(9)7(8)10/h2,12H,1,3-4H2/t8-/m0/s1.
What are the key properties of (4S)-2,3-dichloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one?
(4S)-2,3-dichloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one has a molecular weight of 207.06 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,3-dichloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one is sourced from PubChem (CID 15939109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).