3-chloro-4-hydroxy-4-(2-methylpropyl)cyclopent-2-en-1-one

C9H13ClO2 — CID 15372163

IUPAC3-chloro-4-hydroxy-4-(2-methylpropyl)cyclopent-2-en-1-one
SMILESCC(C)CC1(O)CC(=O)C=C1Cl
InChIInChI=1S/C9H13ClO2/c1-6(2)4-9(12)5-7(11)3-8(9)10/h3,6,12H,4-5H2,1-2H3
InChIKeyARKHJALNPBYIIX-UHFFFAOYSA-N
MW188.65 g/mol
LogP1.86
Rot. Bonds2

About 3-chloro-4-hydroxy-4-(2-methylpropyl)cyclopent-2-en-1-one

3-chloro-4-hydroxy-4-(2-methylpropyl)cyclopent-2-en-1-one (PubChem CID 15372163) has the molecular formula C9H13ClO2 and a molecular weight of 188.65 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-4-(2-methylpropyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-chloro-4-hydroxy-4-(2-methylpropyl)cyclopent-2-en-1-one
PubChem CID15372163
Molecular FormulaC9H13ClO2
Molecular Weight188.65 g/mol
Exact Mass188.06
IUPAC Name3-chloro-4-hydroxy-4-(2-methylpropyl)cyclopent-2-en-1-one
SMILESCC(C)CC1(O)CC(=O)C=C1Cl
InChIInChI=1S/C9H13ClO2/c1-6(2)4-9(12)5-7(11)3-8(9)10/h3,6,12H,4-5H2,1-2H3
InChIKeyARKHJALNPBYIIX-UHFFFAOYSA-N
XLogP1.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.65
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-Tert-butyl-3-chloro-4-hydroxycyclopent-2-en-1-one
CID 10954309
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
3-Chloro-4-hexyl-4-hydroxycyclopent-2-en-1-one
CID 15372164
3-Chloro-4-cyclopropyl-4-hydroxycyclopent-2-en-1-one
CID 15372165
2,3-Dichloro-4-hydroxy-4-pentylcyclopent-2-en-1-one
CID 134895605
2-Chloro-4-hydroxy-4-octylcyclopent-2-en-1-one
CID 13784723
2-Chloro-4-(3,7-dimethyloctyl)-4-hydroxy-2-cyclopentenone
CID 20158393

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-hydroxy-4-(2-methylpropyl)cyclopent-2-en-1-one?
The IUPAC name of 3-chloro-4-hydroxy-4-(2-methylpropyl)cyclopent-2-en-1-one (CID 15372163) is 3-chloro-4-hydroxy-4-(2-methylpropyl)cyclopent-2-en-1-one.
What is the SMILES notation for 3-chloro-4-hydroxy-4-(2-methylpropyl)cyclopent-2-en-1-one?
The canonical SMILES for 3-chloro-4-hydroxy-4-(2-methylpropyl)cyclopent-2-en-1-one is CC(C)CC1(O)CC(=O)C=C1Cl.
What is the InChIKey of 3-chloro-4-hydroxy-4-(2-methylpropyl)cyclopent-2-en-1-one?
The InChIKey is ARKHJALNPBYIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO2/c1-6(2)4-9(12)5-7(11)3-8(9)10/h3,6,12H,4-5H2,1-2H3.
What are the key properties of 3-chloro-4-hydroxy-4-(2-methylpropyl)cyclopent-2-en-1-one?
3-chloro-4-hydroxy-4-(2-methylpropyl)cyclopent-2-en-1-one has a molecular weight of 188.65 g/mol, XLogP of 1.86, 2 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-(2-methylpropyl)cyclopent-2-en-1-one is sourced from PubChem (CID 15372163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).