4-hydroxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one

C9H10O3 — CID 130032021

IUPAC4-hydroxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one
SMILESCC(=O)CC1(O)C=CC(=O)C=C1
InChIInChI=1S/C9H10O3/c1-7(10)6-9(12)4-2-8(11)3-5-9/h2-5,12H,6H2,1H3
InChIKeyPHYJQNVIKKCEIM-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.39
Rot. Bonds2

About 4-hydroxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one

4-hydroxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one (PubChem CID 130032021) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 4-hydroxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-hydroxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one
PubChem CID130032021
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name4-hydroxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one
SMILESCC(=O)CC1(O)C=CC(=O)C=C1
InChIInChI=1S/C9H10O3/c1-7(10)6-9(12)4-2-8(11)3-5-9/h2-5,12H,6H2,1H3
InChIKeyPHYJQNVIKKCEIM-UHFFFAOYSA-N
XLogP0.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 155465
6-Hydroxy-2,6-dimethylocta-2,7-dien-4-one
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Trichodenone A
CID 10396841
4-Ethyl-4-hydroxycyclohexa-2,5-dien-1-one
CID 394647
Quinolacetic acid
CID 6453213
(4R)-4-ethenyl-4-hydroxycyclopent-2-en-1-one
CID 10772973
(3E,6E,10S)-2,10-dihydroxy-2,6,10-trimethyldodeca-3,6,11-trien-5-one
CID 163015498
(6S,7E,10S)-6-hydroperoxy-10-hydroxy-2,6,10-trimethyldodeca-2,7,11-trien-4-one
CID 163024742
4-Hydroxy-4-methylcyclopent-2-en-1-one
CID 10678204
5-(1-Fluoroprop-2-enyl)-4-hydroxy-4-methylcyclopent-2-en-1-one
CID 70516354
4-(2,2-Dimethylpropyl)-4-hydroxycyclohexa-2,5-dien-1-one
CID 101544052
2,4-Ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-one
CID 132992250

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-hydroxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one (CID 130032021) is 4-hydroxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-hydroxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-hydroxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one is CC(=O)CC1(O)C=CC(=O)C=C1.
What is the InChIKey of 4-hydroxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one?
The InChIKey is PHYJQNVIKKCEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-7(10)6-9(12)4-2-8(11)3-5-9/h2-5,12H,6H2,1H3.
What are the key properties of 4-hydroxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one?
4-hydroxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one has a molecular weight of 166.18 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 130032021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).