3-cyclobutyl-4,4-dimethylcyclohex-2-en-1-one

C12H18O — CID 18320201

IUPAC3-cyclobutyl-4,4-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CCC(=O)C=C1C1CCC1
InChIInChI=1S/C12H18O/c1-12(2)7-6-10(13)8-11(12)9-4-3-5-9/h8-9H,3-7H2,1-2H3
InChIKeyNMZLUSGOPNBXIX-UHFFFAOYSA-N
MW178.27 g/mol
LogP3.10
Rot. Bonds1

About 3-cyclobutyl-4,4-dimethylcyclohex-2-en-1-one

3-cyclobutyl-4,4-dimethylcyclohex-2-en-1-one (PubChem CID 18320201) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 3-cyclobutyl-4,4-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-cyclobutyl-4,4-dimethylcyclohex-2-en-1-one
PubChem CID18320201
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name3-cyclobutyl-4,4-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CCC(=O)C=C1C1CCC1
InChIInChI=1S/C12H18O/c1-12(2)7-6-10(13)8-11(12)9-4-3-5-9/h8-9H,3-7H2,1-2H3
InChIKeyNMZLUSGOPNBXIX-UHFFFAOYSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

8,8-dimethyl-3,4,4a,5,6,7-hexahydronaphthalen-2-one
CID 14712623
(4aS,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 6428338
(4bS,8S,8aS,10aS)-8-(hydroxymethyl)-4b,8-dimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one
CID 98521291
3-hydroxy-4,4-dimethylcyclohex-2-en-1-one
CID 13297859
4,4-dimethyl-2-methylidene-5,6,7,7a-tetrahydro-1H-indene
CID 158405680
(4aR,5R)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 12704992
3-(3-methylcyclohexyl)cyclohex-2-en-1-one
CID 65172402
4a,8,8-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one
CID 4196639
(4aS,8R)-8-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
CID 98653489
2-[2-(6,6-dimethyl-3-oxocyclohexen-1-yl)cyclopropyl]-5a-methylspiro[1,1a,1b,2,3,4,5,6a-octahydrocyclopropa[a]indene-6,5'-oxolane]-2'-one
CID 123872896
3-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one
CID 139820259
(4'aR,8'R)-8'-hydroxy-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 15624595

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-4,4-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-cyclobutyl-4,4-dimethylcyclohex-2-en-1-one (CID 18320201) is 3-cyclobutyl-4,4-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-cyclobutyl-4,4-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-cyclobutyl-4,4-dimethylcyclohex-2-en-1-one is CC1(C)CCC(=O)C=C1C1CCC1.
What is the InChIKey of 3-cyclobutyl-4,4-dimethylcyclohex-2-en-1-one?
The InChIKey is NMZLUSGOPNBXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-12(2)7-6-10(13)8-11(12)9-4-3-5-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 3-cyclobutyl-4,4-dimethylcyclohex-2-en-1-one?
3-cyclobutyl-4,4-dimethylcyclohex-2-en-1-one has a molecular weight of 178.27 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-4,4-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 18320201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).