1-[4-(3,3-dimethylbut-1-en-2-yl)cyclohexyl]-2,2-dimethylpropan-1-one

C17H30O — CID 160987153

IUPAC1-[4-(3,3-dimethylbut-1-en-2-yl)cyclohexyl]-2,2-dimethylpropan-1-one
SMILESC=C(C1CCC(C(=O)C(C)(C)C)CC1)C(C)(C)C
InChIInChI=1S/C17H30O/c1-12(16(2,3)4)13-8-10-14(11-9-13)15(18)17(5,6)7/h13-14H,1,8-11H2,2-7H3
InChIKeyTUCXOGSNYJEOKX-UHFFFAOYSA-N
MW250.43 g/mol
LogP5.01
Rot. Bonds2

About 1-[4-(3,3-dimethylbut-1-en-2-yl)cyclohexyl]-2,2-dimethylpropan-1-one

1-[4-(3,3-dimethylbut-1-en-2-yl)cyclohexyl]-2,2-dimethylpropan-1-one (PubChem CID 160987153) has the molecular formula C17H30O and a molecular weight of 250.43 g/mol. Its IUPAC name is 1-[4-(3,3-dimethylbut-1-en-2-yl)cyclohexyl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(3,3-dimethylbut-1-en-2-yl)cyclohexyl]-2,2-dimethylpropan-1-one
PubChem CID160987153
Molecular FormulaC17H30O
Molecular Weight250.43 g/mol
Exact Mass250.23
IUPAC Name1-[4-(3,3-dimethylbut-1-en-2-yl)cyclohexyl]-2,2-dimethylpropan-1-one
SMILESC=C(C1CCC(C(=O)C(C)(C)C)CC1)C(C)(C)C
InChIInChI=1S/C17H30O/c1-12(16(2,3)4)13-8-10-14(11-9-13)15(18)17(5,6)7/h13-14H,1,8-11H2,2-7H3
InChIKeyTUCXOGSNYJEOKX-UHFFFAOYSA-N
XLogP5.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.43
LogP ≤ 55.01
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

1-[4-(2,2-dimethylpropanoyl)cyclohexyl]-2,2-dimethylbutan-1-one
CID 146364197
1-[(1S,3R)-3-fluorocyclopentyl]-2,2-dimethylpropan-1-one
CID 161235938
1-[4-[(2R)-butan-2-yl]cyclohexyl]-2,2-dimethylpropan-1-one
CID 129093514
1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2,2-dimethylpropan-1-one
CID 168727093
1-(4-acetyl-4-methylcyclohexyl)-2,2-dimethylpropan-1-one
CID 118217503
2,2-dimethyl-1-(oxetan-3-yl)propan-1-one
CID 58961075
1-(3-hydroxycyclobutyl)-2,2-dimethylpropan-1-one
CID 153429546
tert-butyl N-[4-(2,2-dimethylpropanoyl)cyclohexyl]carbamate
CID 59470733
1-(1-aminopiperidin-4-yl)-2,2-dimethylpropan-1-one;bicyclo[2.2.0]hexa-1,3,5-triene
CID 174326681
2,2-dimethyl-1-(1-methylsulfonylpiperidin-4-yl)propan-1-one
CID 118217451
2,2-dimethyl-1-(3-propanoylcyclohexyl)propan-1-one
CID 166711162
1-(3-acetylcyclohexyl)-2,2-dimethylpropan-1-one
CID 138498595

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,3-dimethylbut-1-en-2-yl)cyclohexyl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(3,3-dimethylbut-1-en-2-yl)cyclohexyl]-2,2-dimethylpropan-1-one (CID 160987153) is 1-[4-(3,3-dimethylbut-1-en-2-yl)cyclohexyl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(3,3-dimethylbut-1-en-2-yl)cyclohexyl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(3,3-dimethylbut-1-en-2-yl)cyclohexyl]-2,2-dimethylpropan-1-one is C=C(C1CCC(C(=O)C(C)(C)C)CC1)C(C)(C)C.
What is the InChIKey of 1-[4-(3,3-dimethylbut-1-en-2-yl)cyclohexyl]-2,2-dimethylpropan-1-one?
The InChIKey is TUCXOGSNYJEOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O/c1-12(16(2,3)4)13-8-10-14(11-9-13)15(18)17(5,6)7/h13-14H,1,8-11H2,2-7H3.
What are the key properties of 1-[4-(3,3-dimethylbut-1-en-2-yl)cyclohexyl]-2,2-dimethylpropan-1-one?
1-[4-(3,3-dimethylbut-1-en-2-yl)cyclohexyl]-2,2-dimethylpropan-1-one has a molecular weight of 250.43 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,3-dimethylbut-1-en-2-yl)cyclohexyl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 160987153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).