3,3-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one

C18H30O — CID 73214634

IUPAC3,3-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one
SMILESCC(C)=CCC1CCC(=O)C(CC=C(C)C)C1(C)C
InChIInChI=1S/C18H30O/c1-13(2)7-9-15-10-12-17(19)16(18(15,5)6)11-8-14(3)4/h7-8,15-16H,9-12H2,1-6H3
InChIKeyFTRRTQMCJPSBDG-UHFFFAOYSA-N
MW262.44 g/mol
LogP5.32
Rot. Bonds4

About 3,3-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one

3,3-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one (PubChem CID 73214634) has the molecular formula C18H30O and a molecular weight of 262.44 g/mol. Its IUPAC name is 3,3-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one
PubChem CID73214634
Molecular FormulaC18H30O
Molecular Weight262.44 g/mol
Exact Mass262.23
IUPAC Name3,3-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one
SMILESCC(C)=CCC1CCC(=O)C(CC=C(C)C)C1(C)C
InChIInChI=1S/C18H30O/c1-13(2)7-9-15-10-12-17(19)16(18(15,5)6)11-8-14(3)4/h7-8,15-16H,9-12H2,1-6H3
InChIKeyFTRRTQMCJPSBDG-UHFFFAOYSA-N
XLogP5.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.44
LogP ≤ 55.32
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

(2R,4S,6S)-3,3-dimethyl-2,4,6-tris(3-methylbut-2-enyl)cyclohexan-1-one
CID 102157565
2,2-dimethyl-3-(3-methylbut-2-enyl)-6-methylidenecyclohexane-1-carbaldehyde
CID 550118
3-[(1R,3R,5S)-4,4-dimethyl-1,3,5-tris(3-methylbut-2-enyl)-2-oxocyclohexyl]propanoic acid
CID 23729548
cis-(2R,4S)-5,5-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one
CID 11242479
2,5,5-trimethyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one
CID 68579151
2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohex-2-ene-1-carbaldehyde
CID 550356
trans-(2S,5S)-5-methyl-2-(3-methylbut-2-enyl)cyclohexan-1-one
CID 122382640
(1S,3R,4R,5R)-4-methyl-1,3-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,6,9-trione
CID 24809232
[(1R,3S)-1,2,2-trimethyl-3-(3-methylbut-2-enyl)cyclopentyl] acetate
CID 70473821
4-(3-methylbut-2-enyl)cyclohex-2-en-1-one
CID 13213616
3-methylbut-2-enylcyclopropane
CID 12663410
(5R,6R)-5-methyl-6-(3-methylbut-2-enyl)oxan-2-one
CID 11063055

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one?
The IUPAC name of 3,3-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one (CID 73214634) is 3,3-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one.
What is the SMILES notation for 3,3-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one?
The canonical SMILES for 3,3-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one is CC(C)=CCC1CCC(=O)C(CC=C(C)C)C1(C)C.
What is the InChIKey of 3,3-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one?
The InChIKey is FTRRTQMCJPSBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O/c1-13(2)7-9-15-10-12-17(19)16(18(15,5)6)11-8-14(3)4/h7-8,15-16H,9-12H2,1-6H3.
What are the key properties of 3,3-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one?
3,3-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one has a molecular weight of 262.44 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one is sourced from PubChem (CID 73214634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).