2-buta-1,3-dienyl-4-but-2-enylidene-3-oxocyclobuten-1-olate

C12H11O2- — CID 59922452

IUPAC2-buta-1,3-dienyl-4-but-2-enylidene-3-oxocyclobuten-1-olate
SMILESC=CC=CC1=C([O-])C(=CC=CC)C1=O
InChIInChI=1S/C12H12O2/c1-3-5-7-9-11(13)10(12(9)14)8-6-4-2/h3-8,13H,1H2,2H3/p-1
InChIKeyYKZMYRYLNHVBMC-UHFFFAOYSA-M
MW187.22 g/mol
LogP1.43
Rot. Bonds3

About 2-buta-1,3-dienyl-4-but-2-enylidene-3-oxocyclobuten-1-olate

2-buta-1,3-dienyl-4-but-2-enylidene-3-oxocyclobuten-1-olate (PubChem CID 59922452) has the molecular formula C12H11O2- and a molecular weight of 187.22 g/mol. Its IUPAC name is 2-buta-1,3-dienyl-4-but-2-enylidene-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name2-buta-1,3-dienyl-4-but-2-enylidene-3-oxocyclobuten-1-olate
PubChem CID59922452
Molecular FormulaC12H11O2-
Molecular Weight187.22 g/mol
Exact Mass187.08
IUPAC Name2-buta-1,3-dienyl-4-but-2-enylidene-3-oxocyclobuten-1-olate
SMILESC=CC=CC1=C([O-])C(=CC=CC)C1=O
InChIInChI=1S/C12H12O2/c1-3-5-7-9-11(13)10(12(9)14)8-6-4-2/h3-8,13H,1H2,2H3/p-1
InChIKeyYKZMYRYLNHVBMC-UHFFFAOYSA-M
XLogP1.43
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-buta-1,3-dienyl-4-but-2-enylidene-3-oxocyclobuten-1-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Ethenyl-5-methoxycyclohexa-2,4-dien-1-one
CID 19702350
(4Z)-4-ethylidene-2-methyl-3-oxocyclobuten-1-olate
CID 20660071
2-Methyl-4-methylidene-3-oxocyclobuten-1-olate
CID 23558481
2-Ethenyl-4-ethylidene-3-oxocyclobuten-1-olate
CID 23558502
4-Ethylidene-3-hydroxy-2-methylcyclobut-2-en-1-one
CID 54087772
(4Z)-2-[(E)-3-methylbut-1-enyl]-4-(3-methylbut-2-enylidene)-3-oxocyclobuten-1-olate
CID 57998590
(4Z)-3-hydroxy-2-[(E)-3-methylbut-1-enyl]-4-(3-methylbut-2-enylidene)cyclobut-2-en-1-one
CID 57998591
2-Ethenyl-3-oxo-4-prop-1-enylcyclobuten-1-olate
CID 72510787
2-Ethenyl-4-ethylidene-3-hydroxycyclobut-2-en-1-one
CID 74062565
(4Z)-2-ethenyl-4-ethylidene-3-hydroxycyclobut-2-en-1-one
CID 87066383
(4Z)-3-hydroxy-2-[(E)-prop-1-enyl]-4-prop-2-enylidenecyclobut-2-en-1-one
CID 89119022
(2E,7Z)-3-hydroxy-4,6-dimethylidenenona-2,7-dien-5-one
CID 89833908

Frequently Asked Questions

What is the IUPAC name of 2-buta-1,3-dienyl-4-but-2-enylidene-3-oxocyclobuten-1-olate?
The IUPAC name of 2-buta-1,3-dienyl-4-but-2-enylidene-3-oxocyclobuten-1-olate (CID 59922452) is 2-buta-1,3-dienyl-4-but-2-enylidene-3-oxocyclobuten-1-olate.
What is the SMILES notation for 2-buta-1,3-dienyl-4-but-2-enylidene-3-oxocyclobuten-1-olate?
The canonical SMILES for 2-buta-1,3-dienyl-4-but-2-enylidene-3-oxocyclobuten-1-olate is C=CC=CC1=C([O-])C(=CC=CC)C1=O.
What is the InChIKey of 2-buta-1,3-dienyl-4-but-2-enylidene-3-oxocyclobuten-1-olate?
The InChIKey is YKZMYRYLNHVBMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12O2/c1-3-5-7-9-11(13)10(12(9)14)8-6-4-2/h3-8,13H,1H2,2H3/p-1.
What are the key properties of 2-buta-1,3-dienyl-4-but-2-enylidene-3-oxocyclobuten-1-olate?
2-buta-1,3-dienyl-4-but-2-enylidene-3-oxocyclobuten-1-olate has a molecular weight of 187.22 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-buta-1,3-dienyl-4-but-2-enylidene-3-oxocyclobuten-1-olate is sourced from PubChem (CID 59922452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).