(E)-4-(5,5-dimethylcyclohexen-1-yl)but-3-en-2-one

C12H18O — CID 166083138

IUPAC(E)-4-(5,5-dimethylcyclohexen-1-yl)but-3-en-2-one
SMILESCC(=O)/C=C/C1=CCCC(C)(C)C1
InChIInChI=1S/C12H18O/c1-10(13)6-7-11-5-4-8-12(2,3)9-11/h5-7H,4,8-9H2,1-3H3/b7-6+
InChIKeyOSZOPVVHAHCGAL-VOTSOKGWSA-N
MW178.28 g/mol
LogP3.27
Rot. Bonds2

About (E)-4-(5,5-dimethylcyclohexen-1-yl)but-3-en-2-one

(E)-4-(5,5-dimethylcyclohexen-1-yl)but-3-en-2-one (PubChem CID 166083138) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is (E)-4-(5,5-dimethylcyclohexen-1-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(5,5-dimethylcyclohexen-1-yl)but-3-en-2-one
PubChem CID166083138
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name(E)-4-(5,5-dimethylcyclohexen-1-yl)but-3-en-2-one
SMILESCC(=O)/C=C/C1=CCCC(C)(C)C1
InChIInChI=1S/C12H18O/c1-10(13)6-7-11-5-4-8-12(2,3)9-11/h5-7H,4,8-9H2,1-3H3/b7-6+
InChIKeyOSZOPVVHAHCGAL-VOTSOKGWSA-N
XLogP3.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.27
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-(5,5-dimethylcyclohexen-1-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(5,5-dimethylcyclohexen-1-yl)but-3-en-2-one (CID 166083138) is (E)-4-(5,5-dimethylcyclohexen-1-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(5,5-dimethylcyclohexen-1-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(5,5-dimethylcyclohexen-1-yl)but-3-en-2-one is CC(=O)/C=C/C1=CCCC(C)(C)C1.
What is the InChIKey of (E)-4-(5,5-dimethylcyclohexen-1-yl)but-3-en-2-one?
The InChIKey is OSZOPVVHAHCGAL-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H18O/c1-10(13)6-7-11-5-4-8-12(2,3)9-11/h5-7H,4,8-9H2,1-3H3/b7-6+.
What are the key properties of (E)-4-(5,5-dimethylcyclohexen-1-yl)but-3-en-2-one?
(E)-4-(5,5-dimethylcyclohexen-1-yl)but-3-en-2-one has a molecular weight of 178.28 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5,5-dimethylcyclohexen-1-yl)but-3-en-2-one is sourced from PubChem (CID 166083138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).