3,3-dimethyl-1-(4-methylcyclohexylidene)butan-2-one

C13H22O — CID 139266403

IUPAC3,3-dimethyl-1-(4-methylcyclohexylidene)butan-2-one
SMILESCC1CCC(=CC(=O)C(C)(C)C)CC1
InChIInChI=1S/C13H22O/c1-10-5-7-11(8-6-10)9-12(14)13(2,3)4/h9-10H,5-8H2,1-4H3/b11-9-
InChIKeyJWPHLTICYKWHKY-LUAWRHEFSA-N
MW194.32 g/mol
LogP3.74
Rot. Bonds1

About 3,3-dimethyl-1-(4-methylcyclohexylidene)butan-2-one

3,3-dimethyl-1-(4-methylcyclohexylidene)butan-2-one (PubChem CID 139266403) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 3,3-dimethyl-1-(4-methylcyclohexylidene)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(4-methylcyclohexylidene)butan-2-one
PubChem CID139266403
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name3,3-dimethyl-1-(4-methylcyclohexylidene)butan-2-one
SMILESCC1CCC(=CC(=O)C(C)(C)C)CC1
InChIInChI=1S/C13H22O/c1-10-5-7-11(8-6-10)9-12(14)13(2,3)4/h9-10H,5-8H2,1-4H3/b11-9-
InChIKeyJWPHLTICYKWHKY-LUAWRHEFSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-tert-butylcyclohexylidene)-3,3-dimethylbutan-2-one
CID 15644980
2-(4-methylcyclohexylidene)acetic acid
CID 4169398
2-(4-methylcyclohexylidene)acetamide
CID 67989548
(2E)-2-(4-methylcycloheptylidene)acetic acid
CID 65081122
2-(4-methylcycloheptylidene)acetic acid
CID 77055377
1-[3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-ylidene]-3,3-dimethylbutan-2-one
CID 4033699
1-(4-tert-butylcyclohexylidene)propan-2-one
CID 12753842
(2R)-2-[[2-(4-methylcyclohexylidene)acetyl]amino]propanoic acid
CID 103791135
(1E)-1-[(5R)-5-(hydroxymethyl)oxolan-2-ylidene]-3,3-dimethylbutan-2-one
CID 101026478
1-[4-(trifluoromethyl)cyclohexylidene]propan-2-one
CID 103970892
tert-butyl N-[[1-[2-(4-methylcyclohexylidene)acetyl]piperidin-3-yl]methyl]carbamate
CID 86953035
ethyl (2Z)-2-(5-methylazepan-2-ylidene)acetate
CID 11159920

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(4-methylcyclohexylidene)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(4-methylcyclohexylidene)butan-2-one (CID 139266403) is 3,3-dimethyl-1-(4-methylcyclohexylidene)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(4-methylcyclohexylidene)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(4-methylcyclohexylidene)butan-2-one is CC1CCC(=CC(=O)C(C)(C)C)CC1.
What is the InChIKey of 3,3-dimethyl-1-(4-methylcyclohexylidene)butan-2-one?
The InChIKey is JWPHLTICYKWHKY-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H22O/c1-10-5-7-11(8-6-10)9-12(14)13(2,3)4/h9-10H,5-8H2,1-4H3/b11-9-.
What are the key properties of 3,3-dimethyl-1-(4-methylcyclohexylidene)butan-2-one?
3,3-dimethyl-1-(4-methylcyclohexylidene)butan-2-one has a molecular weight of 194.32 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(4-methylcyclohexylidene)butan-2-one is sourced from PubChem (CID 139266403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).