4-tert-butyl-3-chloro-4-hydroxycyclopent-2-en-1-one

C9H13ClO2 — CID 10954309

IUPAC4-tert-butyl-3-chloro-4-hydroxycyclopent-2-en-1-one
SMILESCC(C)(C)C1(O)CC(=O)C=C1Cl
InChIInChI=1S/C9H13ClO2/c1-8(2,3)9(12)5-6(11)4-7(9)10/h4,12H,5H2,1-3H3
InChIKeyQTOUEXVUILDLFO-UHFFFAOYSA-N
MW188.65 g/mol
LogP1.86
Rot. Bonds

About 4-tert-butyl-3-chloro-4-hydroxycyclopent-2-en-1-one

4-tert-butyl-3-chloro-4-hydroxycyclopent-2-en-1-one (PubChem CID 10954309) has the molecular formula C9H13ClO2 and a molecular weight of 188.65 g/mol. Its IUPAC name is 4-tert-butyl-3-chloro-4-hydroxycyclopent-2-en-1-one.

Molecular Properties

Compound Name4-tert-butyl-3-chloro-4-hydroxycyclopent-2-en-1-one
PubChem CID10954309
Molecular FormulaC9H13ClO2
Molecular Weight188.65 g/mol
Exact Mass188.06
IUPAC Name4-tert-butyl-3-chloro-4-hydroxycyclopent-2-en-1-one
SMILESCC(C)(C)C1(O)CC(=O)C=C1Cl
InChIInChI=1S/C9H13ClO2/c1-8(2,3)9(12)5-6(11)4-7(9)10/h4,12H,5H2,1-3H3
InChIKeyQTOUEXVUILDLFO-UHFFFAOYSA-N
XLogP1.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
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

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
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-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
5-(2-Chloroprop-2-enyl)-4-hydroxy-4-methylcyclopent-2-en-1-one
CID 85660999
2,3-Dichloro-4-hydroxy-4-(oct-2-EN-1-YL)cyclopent-2-EN-1-one
CID 71359732
4-Hydroxy-3,4,5,5-tetramethylcyclopent-2-en-1-one
CID 130029375

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-chloro-4-hydroxycyclopent-2-en-1-one?
The IUPAC name of 4-tert-butyl-3-chloro-4-hydroxycyclopent-2-en-1-one (CID 10954309) is 4-tert-butyl-3-chloro-4-hydroxycyclopent-2-en-1-one.
What is the SMILES notation for 4-tert-butyl-3-chloro-4-hydroxycyclopent-2-en-1-one?
The canonical SMILES for 4-tert-butyl-3-chloro-4-hydroxycyclopent-2-en-1-one is CC(C)(C)C1(O)CC(=O)C=C1Cl.
What is the InChIKey of 4-tert-butyl-3-chloro-4-hydroxycyclopent-2-en-1-one?
The InChIKey is QTOUEXVUILDLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO2/c1-8(2,3)9(12)5-6(11)4-7(9)10/h4,12H,5H2,1-3H3.
What are the key properties of 4-tert-butyl-3-chloro-4-hydroxycyclopent-2-en-1-one?
4-tert-butyl-3-chloro-4-hydroxycyclopent-2-en-1-one has a molecular weight of 188.65 g/mol, XLogP of 1.86, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-chloro-4-hydroxycyclopent-2-en-1-one is sourced from PubChem (CID 10954309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).