4-acetyl-4-(2-methylprop-2-enyl)cyclohexa-2,5-dien-1-one

C12H14O2 — CID 121013728

IUPAC4-acetyl-4-(2-methylprop-2-enyl)cyclohexa-2,5-dien-1-one
SMILESC=C(C)CC1(C(C)=O)C=CC(=O)C=C1
InChIInChI=1S/C12H14O2/c1-9(2)8-12(10(3)13)6-4-11(14)5-7-12/h4-7H,1,8H2,2-3H3
InChIKeyAIORLIHHJPWCSQ-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.22
Rot. Bonds3

About 4-acetyl-4-(2-methylprop-2-enyl)cyclohexa-2,5-dien-1-one

4-acetyl-4-(2-methylprop-2-enyl)cyclohexa-2,5-dien-1-one (PubChem CID 121013728) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 4-acetyl-4-(2-methylprop-2-enyl)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-acetyl-4-(2-methylprop-2-enyl)cyclohexa-2,5-dien-1-one
PubChem CID121013728
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name4-acetyl-4-(2-methylprop-2-enyl)cyclohexa-2,5-dien-1-one
SMILESC=C(C)CC1(C(C)=O)C=CC(=O)C=C1
InChIInChI=1S/C12H14O2/c1-9(2)8-12(10(3)13)6-4-11(14)5-7-12/h4-7H,1,8H2,2-3H3
InChIKeyAIORLIHHJPWCSQ-UHFFFAOYSA-N
XLogP2.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-4-(2-methylprop-2-enyl)cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-acetyl-4-(2-methylprop-2-enyl)cyclohexa-2,5-dien-1-one (CID 121013728) is 4-acetyl-4-(2-methylprop-2-enyl)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-acetyl-4-(2-methylprop-2-enyl)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-acetyl-4-(2-methylprop-2-enyl)cyclohexa-2,5-dien-1-one is C=C(C)CC1(C(C)=O)C=CC(=O)C=C1.
What is the InChIKey of 4-acetyl-4-(2-methylprop-2-enyl)cyclohexa-2,5-dien-1-one?
The InChIKey is AIORLIHHJPWCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-9(2)8-12(10(3)13)6-4-11(14)5-7-12/h4-7H,1,8H2,2-3H3.
What are the key properties of 4-acetyl-4-(2-methylprop-2-enyl)cyclohexa-2,5-dien-1-one?
4-acetyl-4-(2-methylprop-2-enyl)cyclohexa-2,5-dien-1-one has a molecular weight of 190.24 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-4-(2-methylprop-2-enyl)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 121013728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).