1-(3-ethylcyclohexyl)-3-methylbut-2-en-1-one

C13H22O — CID 79190045

IUPAC1-(3-ethylcyclohexyl)-3-methylbut-2-en-1-one
SMILESCCC1CCCC(C(=O)C=C(C)C)C1
InChIInChI=1S/C13H22O/c1-4-11-6-5-7-12(9-11)13(14)8-10(2)3/h8,11-12H,4-7,9H2,1-3H3
InChIKeyADFBFMWHDIUILT-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.74
Rot. Bonds3

About 1-(3-ethylcyclohexyl)-3-methylbut-2-en-1-one

1-(3-ethylcyclohexyl)-3-methylbut-2-en-1-one (PubChem CID 79190045) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 1-(3-ethylcyclohexyl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(3-ethylcyclohexyl)-3-methylbut-2-en-1-one
PubChem CID79190045
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name1-(3-ethylcyclohexyl)-3-methylbut-2-en-1-one
SMILESCCC1CCCC(C(=O)C=C(C)C)C1
InChIInChI=1S/C13H22O/c1-4-11-6-5-7-12(9-11)13(14)8-10(2)3/h8,11-12H,4-7,9H2,1-3H3
InChIKeyADFBFMWHDIUILT-UHFFFAOYSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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-(3-aminocyclohexyl)-3-methylbut-2-en-1-one
CID 67326135
1-[(1S,3R)-3-aminocyclohexyl]-3-methylbut-2-en-1-one
CID 59174733
3-methyl-1-[(1S,3R)-3-methylcyclohexyl]but-2-en-1-one
CID 89432660
(3-ethylcyclohexyl)-(3-ethylcyclopentyl)methanone
CID 65406793
1-(3-ethylcyclohexyl)ethanethione
CID 175971098
2-(dimethylamino)-1-(3-ethylcyclohexyl)ethanone
CID 79078321
2-amino-1-(3-ethylcyclohexyl)ethanone
CID 116548368
3-methyl-1-(3-methylsulfonylcyclohexyl)but-2-en-1-one
CID 103455460
1-(3-ethylcyclohexyl)-2-hydroxy-3,3-dimethylbutan-1-one
CID 103456180
1-(3-ethylcyclohexyl)-2-methyl-2-(methylamino)propan-1-one
CID 116566302
1-(3-ethylcyclohexyl)decan-1-one
CID 65401916
(3-ethylcyclohexyl)-(oxan-4-yl)methanone
CID 65329371

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylcyclohexyl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(3-ethylcyclohexyl)-3-methylbut-2-en-1-one (CID 79190045) is 1-(3-ethylcyclohexyl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(3-ethylcyclohexyl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(3-ethylcyclohexyl)-3-methylbut-2-en-1-one is CCC1CCCC(C(=O)C=C(C)C)C1.
What is the InChIKey of 1-(3-ethylcyclohexyl)-3-methylbut-2-en-1-one?
The InChIKey is ADFBFMWHDIUILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-4-11-6-5-7-12(9-11)13(14)8-10(2)3/h8,11-12H,4-7,9H2,1-3H3.
What are the key properties of 1-(3-ethylcyclohexyl)-3-methylbut-2-en-1-one?
1-(3-ethylcyclohexyl)-3-methylbut-2-en-1-one has a molecular weight of 194.32 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylcyclohexyl)-3-methylbut-2-en-1-one is sourced from PubChem (CID 79190045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).