3-ethenyl-4,4-dimethylcyclohexa-2,5-dien-1-one

C10H12O — CID 101379478

IUPAC3-ethenyl-4,4-dimethylcyclohexa-2,5-dien-1-one
SMILESC=CC1=CC(=O)C=CC1(C)C
InChIInChI=1S/C10H12O/c1-4-8-7-9(11)5-6-10(8,2)3/h4-7H,1H2,2-3H3
InChIKeyIVGOHRIVBQMZIB-UHFFFAOYSA-N
MW148.20 g/mol
LogP2.26
Rot. Bonds1

About 3-ethenyl-4,4-dimethylcyclohexa-2,5-dien-1-one

3-ethenyl-4,4-dimethylcyclohexa-2,5-dien-1-one (PubChem CID 101379478) has the molecular formula C10H12O and a molecular weight of 148.20 g/mol. Its IUPAC name is 3-ethenyl-4,4-dimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name3-ethenyl-4,4-dimethylcyclohexa-2,5-dien-1-one
PubChem CID101379478
Molecular FormulaC10H12O
Molecular Weight148.20 g/mol
Exact Mass148.09
IUPAC Name3-ethenyl-4,4-dimethylcyclohexa-2,5-dien-1-one
SMILESC=CC1=CC(=O)C=CC1(C)C
InChIInChI=1S/C10H12O/c1-4-8-7-9(11)5-6-10(8,2)3/h4-7H,1H2,2-3H3
InChIKeyIVGOHRIVBQMZIB-UHFFFAOYSA-N
XLogP2.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.20
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-4,4-dimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 3-ethenyl-4,4-dimethylcyclohexa-2,5-dien-1-one (CID 101379478) is 3-ethenyl-4,4-dimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 3-ethenyl-4,4-dimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 3-ethenyl-4,4-dimethylcyclohexa-2,5-dien-1-one is C=CC1=CC(=O)C=CC1(C)C.
What is the InChIKey of 3-ethenyl-4,4-dimethylcyclohexa-2,5-dien-1-one?
The InChIKey is IVGOHRIVBQMZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O/c1-4-8-7-9(11)5-6-10(8,2)3/h4-7H,1H2,2-3H3.
What are the key properties of 3-ethenyl-4,4-dimethylcyclohexa-2,5-dien-1-one?
3-ethenyl-4,4-dimethylcyclohexa-2,5-dien-1-one has a molecular weight of 148.20 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-4,4-dimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 101379478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).