3-(1-hydroxy-2-methylprop-2-enyl)-2,4,4-trimethylcyclohex-2-en-1-one

C13H20O2 — CID 597350

IUPAC3-(1-hydroxy-2-methylprop-2-enyl)-2,4,4-trimethylcyclohex-2-en-1-one
SMILESC=C(C)C(O)C1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C13H20O2/c1-8(2)12(15)11-9(3)10(14)6-7-13(11,4)5/h12,15H,1,6-7H2,2-5H3
InChIKeySLCFYYKEJSZUCI-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.63
Rot. Bonds2

About 3-(1-hydroxy-2-methylprop-2-enyl)-2,4,4-trimethylcyclohex-2-en-1-one

3-(1-hydroxy-2-methylprop-2-enyl)-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 597350) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-(1-hydroxy-2-methylprop-2-enyl)-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(1-hydroxy-2-methylprop-2-enyl)-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID597350
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name3-(1-hydroxy-2-methylprop-2-enyl)-2,4,4-trimethylcyclohex-2-en-1-one
SMILESC=C(C)C(O)C1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C13H20O2/c1-8(2)12(15)11-9(3)10(14)6-7-13(11,4)5/h12,15H,1,6-7H2,2-5H3
InChIKeySLCFYYKEJSZUCI-UHFFFAOYSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Vomifoliol, (+)-
CID 5280462
4-Hydroxy-3,5,5-Trimethylcyclohex-2-Enone
CID 566734
4'-Hydroxyechinenone
CID 11757672
3-Hydroxy-beta-damascone
CID 6420999
9-Epiblumenol B
CID 14135401
15-Hydroxysolavetivone
CID 25200393
4-Hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexen-1-one
CID 5280654
4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one
CID 118284
(4S)-4-((1R,2S)-2-Hydroxy-1,4-dimethyl-3-cyclohexen-1-yl)-3-(hydroxymethyl)-4-methyl-2-cyclopenten-1-one
CID 21634730
6,7-bis(hydroxymethyl)-4,9a-dimethyl-2,7,8,9-tetrahydro-1H-benzo[7]annulen-3-one
CID 45359408
Npc111520
CID 14135402
Jasminodiol
CID 24896698

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-2-methylprop-2-enyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(1-hydroxy-2-methylprop-2-enyl)-2,4,4-trimethylcyclohex-2-en-1-one (CID 597350) is 3-(1-hydroxy-2-methylprop-2-enyl)-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(1-hydroxy-2-methylprop-2-enyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(1-hydroxy-2-methylprop-2-enyl)-2,4,4-trimethylcyclohex-2-en-1-one is C=C(C)C(O)C1=C(C)C(=O)CCC1(C)C.
What is the InChIKey of 3-(1-hydroxy-2-methylprop-2-enyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is SLCFYYKEJSZUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-8(2)12(15)11-9(3)10(14)6-7-13(11,4)5/h12,15H,1,6-7H2,2-5H3.
What are the key properties of 3-(1-hydroxy-2-methylprop-2-enyl)-2,4,4-trimethylcyclohex-2-en-1-one?
3-(1-hydroxy-2-methylprop-2-enyl)-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-2-methylprop-2-enyl)-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 597350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).