2-hydroxy-2-(2-methylpropanoyl)cyclohex-3-en-1-one

C10H14O3 — CID 143091912

IUPAC2-hydroxy-2-(2-methylpropanoyl)cyclohex-3-en-1-one
SMILESCC(C)C(=O)C1(O)C=CCCC1=O
InChIInChI=1S/C10H14O3/c1-7(2)9(12)10(13)6-4-3-5-8(10)11/h4,6-7,13H,3,5H2,1-2H3
InChIKeyDQHBMUZTGKTUME-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.86
Rot. Bonds2

About 2-hydroxy-2-(2-methylpropanoyl)cyclohex-3-en-1-one

2-hydroxy-2-(2-methylpropanoyl)cyclohex-3-en-1-one (PubChem CID 143091912) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-hydroxy-2-(2-methylpropanoyl)cyclohex-3-en-1-one.

Molecular Properties

Compound Name2-hydroxy-2-(2-methylpropanoyl)cyclohex-3-en-1-one
PubChem CID143091912
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name2-hydroxy-2-(2-methylpropanoyl)cyclohex-3-en-1-one
SMILESCC(C)C(=O)C1(O)C=CCCC1=O
InChIInChI=1S/C10H14O3/c1-7(2)9(12)10(13)6-4-3-5-8(10)11/h4,6-7,13H,3,5H2,1-2H3
InChIKeyDQHBMUZTGKTUME-UHFFFAOYSA-N
XLogP0.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Verticinol A
CID 139585723
Trichobisabolin F
CID 146683370
2-hydroxy-2-methyl-1-[(1S,2R)-2-methylcyclohex-3-en-1-yl]propan-1-one
CID 11344383
1-(1-Hydroxy-3-methylcyclohex-2-en-1-yl)nonan-1-one
CID 15413719
1-(1-Hydroxycyclohept-2-en-1-yl)nonan-1-one
CID 15413720
2-hydroxy-2-methyl-1-[(1S)-4-methylcyclohex-3-en-1-yl]propan-1-one
CID 101267962
1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 135081303
(E)-1-(1-hydroxycyclohex-2-en-1-yl)hept-2-en-1-one
CID 139248698
1-[(1R)-1-hydroxycyclohept-2-en-1-yl]nonan-1-one
CID 139248699
Bicyclo[3.2.2]nona-2,6-dien-5-ol-4-one
CID 565092
Cyclohexanol, 1-acetyl-2-ethylidene-
CID 5371435
6-Hydroxy-5,6-dimethylcyclohex-4-ene-1,3-dione
CID 12768990

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(2-methylpropanoyl)cyclohex-3-en-1-one?
The IUPAC name of 2-hydroxy-2-(2-methylpropanoyl)cyclohex-3-en-1-one (CID 143091912) is 2-hydroxy-2-(2-methylpropanoyl)cyclohex-3-en-1-one.
What is the SMILES notation for 2-hydroxy-2-(2-methylpropanoyl)cyclohex-3-en-1-one?
The canonical SMILES for 2-hydroxy-2-(2-methylpropanoyl)cyclohex-3-en-1-one is CC(C)C(=O)C1(O)C=CCCC1=O.
What is the InChIKey of 2-hydroxy-2-(2-methylpropanoyl)cyclohex-3-en-1-one?
The InChIKey is DQHBMUZTGKTUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-7(2)9(12)10(13)6-4-3-5-8(10)11/h4,6-7,13H,3,5H2,1-2H3.
What are the key properties of 2-hydroxy-2-(2-methylpropanoyl)cyclohex-3-en-1-one?
2-hydroxy-2-(2-methylpropanoyl)cyclohex-3-en-1-one has a molecular weight of 182.22 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(2-methylpropanoyl)cyclohex-3-en-1-one is sourced from PubChem (CID 143091912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).