5-tert-butyl-2-methylidenecyclohexan-1-one;ethene

C13H22O — CID 170948504

IUPAC5-tert-butyl-2-methylidenecyclohexan-1-one;ethene
SMILESC=C.C=C1CCC(C(C)(C)C)CC1=O
InChIInChI=1S/C11H18O.C2H4/c1-8-5-6-9(7-10(8)12)11(2,3)4;1-2/h9H,1,5-7H2,2-4H3;1-2H2
InChIKeyRQZBXQIVEQXDAD-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.76
Rot. Bonds

About 5-tert-butyl-2-methylidenecyclohexan-1-one;ethene

5-tert-butyl-2-methylidenecyclohexan-1-one;ethene (PubChem CID 170948504) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 5-tert-butyl-2-methylidenecyclohexan-1-one;ethene.

Molecular Properties

Compound Name5-tert-butyl-2-methylidenecyclohexan-1-one;ethene
PubChem CID170948504
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name5-tert-butyl-2-methylidenecyclohexan-1-one;ethene
SMILESC=C.C=C1CCC(C(C)(C)C)CC1=O
InChIInChI=1S/C11H18O.C2H4/c1-8-5-6-9(7-10(8)12)11(2,3)4;1-2/h9H,1,5-7H2,2-4H3;1-2H2
InChIKeyRQZBXQIVEQXDAD-UHFFFAOYSA-N
XLogP3.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E)-5-tert-butyl-2-hydroxyiminocyclohexan-1-one
CID 10702610
(1S)-1-tert-butyl-3-methylidenecyclohexane
CID 161355600
4-tert-butylcyclohexan-1-one
CID 7392
(2Z)-4-tert-butyl-2-(hydroxymethylidene)cyclohexan-1-one
CID 70548170
(2E)-4-tert-butyl-2-(ethoxymethylidene)cyclohexan-1-one
CID 178195039
2-[(Z)-(5-tert-butyl-2-methylidenecyclohexylidene)methyl]-5-ethenyl-3-methyl-1H-pyrrole
CID 143709170
(5R)-5-tert-butyl-2-methylcyclohexen-1-ol
CID 135082030
5-tert-butyl-2-methylcycloheptan-1-one
CID 73120802
(4-tert-butylcyclohexylidene)methanone
CID 134893042
cis-(1S,5R)-5-tert-butyl-2-oxocyclohexane-1-carboxylic acid
CID 28744023
lithium (5R)-5-tert-butyl-2-methylcyclohexen-1-olate
CID 135082029
cis-(2S,4R)-4-tert-butyl-2-chlorocyclohexan-1-one
CID 641779

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methylidenecyclohexan-1-one;ethene?
The IUPAC name of 5-tert-butyl-2-methylidenecyclohexan-1-one;ethene (CID 170948504) is 5-tert-butyl-2-methylidenecyclohexan-1-one;ethene.
What is the SMILES notation for 5-tert-butyl-2-methylidenecyclohexan-1-one;ethene?
The canonical SMILES for 5-tert-butyl-2-methylidenecyclohexan-1-one;ethene is C=C.C=C1CCC(C(C)(C)C)CC1=O.
What is the InChIKey of 5-tert-butyl-2-methylidenecyclohexan-1-one;ethene?
The InChIKey is RQZBXQIVEQXDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O.C2H4/c1-8-5-6-9(7-10(8)12)11(2,3)4;1-2/h9H,1,5-7H2,2-4H3;1-2H2.
What are the key properties of 5-tert-butyl-2-methylidenecyclohexan-1-one;ethene?
5-tert-butyl-2-methylidenecyclohexan-1-one;ethene has a molecular weight of 194.32 g/mol, XLogP of 3.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methylidenecyclohexan-1-one;ethene is sourced from PubChem (CID 170948504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).