2,5,5-trimethyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one

C14H22O — CID 68579151

IUPAC2,5,5-trimethyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one
SMILESCC(C)=CCC1C(=O)C(C)=CCC1(C)C
InChIInChI=1S/C14H22O/c1-10(2)6-7-12-13(15)11(3)8-9-14(12,4)5/h6,8,12H,7,9H2,1-5H3
InChIKeyRBMLAWYREFVHDE-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.90
Rot. Bonds2

About 2,5,5-trimethyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one

2,5,5-trimethyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one (PubChem CID 68579151) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 2,5,5-trimethyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2,5,5-trimethyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one
PubChem CID68579151
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name2,5,5-trimethyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one
SMILESCC(C)=CCC1C(=O)C(C)=CCC1(C)C
InChIInChI=1S/C14H22O/c1-10(2)6-7-12-13(15)11(3)8-9-14(12,4)5/h6,8,12H,7,9H2,1-5H3
InChIKeyRBMLAWYREFVHDE-UHFFFAOYSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one
CID 67152484
3,3-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one
CID 73214634
1,4-dimethyl-5-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylic acid
CID 23138081
(2R,4S,6S)-3,3-dimethyl-2,4,6-tris(3-methylbut-2-enyl)cyclohexan-1-one
CID 102157565
4-(5-hydroxy-3-methylpenta-2,4-dienyl)-3,5,5-trimethylcyclohex-2-en-1-one
CID 88738434
2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohex-2-ene-1-carbaldehyde
CID 550356
cis-(2R,4S)-5,5-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one
CID 11242479
2,7-dimethylcyclohepta-2,6-dien-1-one
CID 130027254
3,4-dichloro-2-(3-methylbut-2-enyl)-2H-furan-5-one
CID 101253439
(4S,5S)-4-hydroxy-3-methyl-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one
CID 46240015
(1R,2R,4E,9S)-2-hydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one
CID 44593338
2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one
CID 91415456

Frequently Asked Questions

What is the IUPAC name of 2,5,5-trimethyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one?
The IUPAC name of 2,5,5-trimethyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one (CID 68579151) is 2,5,5-trimethyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2,5,5-trimethyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one?
The canonical SMILES for 2,5,5-trimethyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one is CC(C)=CCC1C(=O)C(C)=CCC1(C)C.
What is the InChIKey of 2,5,5-trimethyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one?
The InChIKey is RBMLAWYREFVHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-10(2)6-7-12-13(15)11(3)8-9-14(12,4)5/h6,8,12H,7,9H2,1-5H3.
What are the key properties of 2,5,5-trimethyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one?
2,5,5-trimethyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one has a molecular weight of 206.33 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one is sourced from PubChem (CID 68579151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).