3-chloro-4-hydroxy-4-propan-2-ylcyclopent-2-en-1-one

C8H11ClO2 — CID 15372162

IUPAC3-chloro-4-hydroxy-4-propan-2-ylcyclopent-2-en-1-one
SMILESCC(C)C1(O)CC(=O)C=C1Cl
InChIInChI=1S/C8H11ClO2/c1-5(2)8(11)4-6(10)3-7(8)9/h3,5,11H,4H2,1-2H3
InChIKeyVDEMVBWYMKYJTI-UHFFFAOYSA-N
MW174.63 g/mol
LogP1.47
Rot. Bonds1

About 3-chloro-4-hydroxy-4-propan-2-ylcyclopent-2-en-1-one

3-chloro-4-hydroxy-4-propan-2-ylcyclopent-2-en-1-one (PubChem CID 15372162) has the molecular formula C8H11ClO2 and a molecular weight of 174.63 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-4-propan-2-ylcyclopent-2-en-1-one.

Molecular Properties

Compound Name3-chloro-4-hydroxy-4-propan-2-ylcyclopent-2-en-1-one
PubChem CID15372162
Molecular FormulaC8H11ClO2
Molecular Weight174.63 g/mol
Exact Mass174.04
IUPAC Name3-chloro-4-hydroxy-4-propan-2-ylcyclopent-2-en-1-one
SMILESCC(C)C1(O)CC(=O)C=C1Cl
InChIInChI=1S/C8H11ClO2/c1-5(2)8(11)4-6(10)3-7(8)9/h3,5,11H,4H2,1-2H3
InChIKeyVDEMVBWYMKYJTI-UHFFFAOYSA-N
XLogP1.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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
3-Chloro-4-ethyl-4-hydroxycyclopent-2-en-1-one
CID 15372161
3-Chloro-4-hydroxy-4-(2-methylpropyl)cyclopent-2-en-1-one
CID 15372163
3-Chloro-4-cyclopropyl-4-hydroxycyclopent-2-en-1-one
CID 15372165
(4S)-2,3-dichloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one
CID 15939109
2-Chloro-4-hydroxy-4-oct-2-ynylcyclopent-2-en-1-one
CID 11356894
4-Hydroxy-4-methyl-5-propylcyclopent-2-en-1-one
CID 13036789
2-chloro-4-hydroxy-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one
CID 70460041
5-(2-Chloroprop-2-enyl)-4-hydroxy-4-methylcyclopent-2-en-1-one
CID 85660999

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-hydroxy-4-propan-2-ylcyclopent-2-en-1-one?
The IUPAC name of 3-chloro-4-hydroxy-4-propan-2-ylcyclopent-2-en-1-one (CID 15372162) is 3-chloro-4-hydroxy-4-propan-2-ylcyclopent-2-en-1-one.
What is the SMILES notation for 3-chloro-4-hydroxy-4-propan-2-ylcyclopent-2-en-1-one?
The canonical SMILES for 3-chloro-4-hydroxy-4-propan-2-ylcyclopent-2-en-1-one is CC(C)C1(O)CC(=O)C=C1Cl.
What is the InChIKey of 3-chloro-4-hydroxy-4-propan-2-ylcyclopent-2-en-1-one?
The InChIKey is VDEMVBWYMKYJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO2/c1-5(2)8(11)4-6(10)3-7(8)9/h3,5,11H,4H2,1-2H3.
What are the key properties of 3-chloro-4-hydroxy-4-propan-2-ylcyclopent-2-en-1-one?
3-chloro-4-hydroxy-4-propan-2-ylcyclopent-2-en-1-one has a molecular weight of 174.63 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hydroxy-4-propan-2-ylcyclopent-2-en-1-one is sourced from PubChem (CID 15372162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).