4-buta-2,3-dienoxy-4-ethenylcyclohexa-2,5-dien-1-one

C12H12O2 — CID 135072050

IUPAC4-buta-2,3-dienoxy-4-ethenylcyclohexa-2,5-dien-1-one
SMILESC=C=CCOC1(C=C)C=CC(=O)C=C1
InChIInChI=1S/C12H12O2/c1-3-5-10-14-12(4-2)8-6-11(13)7-9-12/h4-9H,1-2,10H2
InChIKeyGMTZVTNCSGJECY-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.96
Rot. Bonds4

About 4-buta-2,3-dienoxy-4-ethenylcyclohexa-2,5-dien-1-one

4-buta-2,3-dienoxy-4-ethenylcyclohexa-2,5-dien-1-one (PubChem CID 135072050) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 4-buta-2,3-dienoxy-4-ethenylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-buta-2,3-dienoxy-4-ethenylcyclohexa-2,5-dien-1-one
PubChem CID135072050
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name4-buta-2,3-dienoxy-4-ethenylcyclohexa-2,5-dien-1-one
SMILESC=C=CCOC1(C=C)C=CC(=O)C=C1
InChIInChI=1S/C12H12O2/c1-3-5-10-14-12(4-2)8-6-11(13)7-9-12/h4-9H,1-2,10H2
InChIKeyGMTZVTNCSGJECY-UHFFFAOYSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Acetoxy-4-methyl-Cyclohexadienon
CID 394650
4-Methoxy-4-methylcyclohexa-2,5-dien-1-one
CID 687255
1-Oxaspiro[2.5]octa-4,7-dien-6-one
CID 11126241
4-Methyl-4-(prop-2-yn-1-yloxy)cyclohexa-2,5-dien-1-one
CID 71584623
Wuqvqlrkwdtppf-uhfffaoysa-
CID 21580202
methane;(E)-5-[(2-methylpropan-2-yl)oxy]pent-3-en-2-one
CID 157603703
[(1-Methyl-4-oxocyclohexa-2,5-dien-1-yl)oxy]acetaldehyde
CID 23584377
2,8-Dihydrooxocin-5-one
CID 91090210
(1-Methyl-4-oxocyclohexa-2,5-dien-1-yl) prop-2-enoate
CID 102452526
4-But-2-ynoxy-4-methylcyclohexa-2,5-dien-1-one
CID 102482031
4-But-2-ynoxy-4-ethylcyclohexa-2,5-dien-1-one
CID 125492291
4-Buta-2,3-dienoxy-4-methylcyclohexa-2,5-dien-1-one
CID 135072962

Frequently Asked Questions

What is the IUPAC name of 4-buta-2,3-dienoxy-4-ethenylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-buta-2,3-dienoxy-4-ethenylcyclohexa-2,5-dien-1-one (CID 135072050) is 4-buta-2,3-dienoxy-4-ethenylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-buta-2,3-dienoxy-4-ethenylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-buta-2,3-dienoxy-4-ethenylcyclohexa-2,5-dien-1-one is C=C=CCOC1(C=C)C=CC(=O)C=C1.
What is the InChIKey of 4-buta-2,3-dienoxy-4-ethenylcyclohexa-2,5-dien-1-one?
The InChIKey is GMTZVTNCSGJECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-3-5-10-14-12(4-2)8-6-11(13)7-9-12/h4-9H,1-2,10H2.
What are the key properties of 4-buta-2,3-dienoxy-4-ethenylcyclohexa-2,5-dien-1-one?
4-buta-2,3-dienoxy-4-ethenylcyclohexa-2,5-dien-1-one has a molecular weight of 188.23 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-buta-2,3-dienoxy-4-ethenylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 135072050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).