2-ethenyl-4-ethylidene-3-oxocyclobuten-1-olate

C8H7O2- — CID 23558502

IUPAC2-ethenyl-4-ethylidene-3-oxocyclobuten-1-olate
SMILESC=CC1=C([O-])C(=CC)C1=O
InChIInChI=1S/C8H8O2/c1-3-5-7(9)6(4-2)8(5)10/h3-4,9H,1H2,2H3/p-1
InChIKeyUNLISOYFWAFYCD-UHFFFAOYSA-M
MW135.14 g/mol
LogP0.32
Rot. Bonds1

About 2-ethenyl-4-ethylidene-3-oxocyclobuten-1-olate

2-ethenyl-4-ethylidene-3-oxocyclobuten-1-olate (PubChem CID 23558502) has the molecular formula C8H7O2- and a molecular weight of 135.14 g/mol. Its IUPAC name is 2-ethenyl-4-ethylidene-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name2-ethenyl-4-ethylidene-3-oxocyclobuten-1-olate
PubChem CID23558502
Molecular FormulaC8H7O2-
Molecular Weight135.14 g/mol
Exact Mass135.05
IUPAC Name2-ethenyl-4-ethylidene-3-oxocyclobuten-1-olate
SMILESC=CC1=C([O-])C(=CC)C1=O
InChIInChI=1S/C8H8O2/c1-3-5-7(9)6(4-2)8(5)10/h3-4,9H,1H2,2H3/p-1
InChIKeyUNLISOYFWAFYCD-UHFFFAOYSA-M
XLogP0.32
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.14
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-ethylidene-2-methyl-3-oxocyclobuten-1-olate
CID 20660071
2-Methyl-4-methylidene-3-oxocyclobuten-1-olate
CID 23558481
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
(5Z)-2-ethenyl-5-ethylidene-3,4-dioxocyclopenten-1-olate
CID 59037829
2-Buta-1,3-dienyl-4-but-2-enylidene-3-oxocyclobuten-1-olate
CID 59922452
2,4-Bis(ethenyl)-3-oxocyclobuten-1-olate
CID 60085873
2-Ethenyl-5-ethylidene-3,4-dioxocyclopenten-1-olate
CID 72497277
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
(4Z)-4-ethylidene-3-hydroxy-2-methylcyclobut-2-en-1-one
CID 90444265

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-4-ethylidene-3-oxocyclobuten-1-olate?
The IUPAC name of 2-ethenyl-4-ethylidene-3-oxocyclobuten-1-olate (CID 23558502) is 2-ethenyl-4-ethylidene-3-oxocyclobuten-1-olate.
What is the SMILES notation for 2-ethenyl-4-ethylidene-3-oxocyclobuten-1-olate?
The canonical SMILES for 2-ethenyl-4-ethylidene-3-oxocyclobuten-1-olate is C=CC1=C([O-])C(=CC)C1=O.
What is the InChIKey of 2-ethenyl-4-ethylidene-3-oxocyclobuten-1-olate?
The InChIKey is UNLISOYFWAFYCD-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O2/c1-3-5-7(9)6(4-2)8(5)10/h3-4,9H,1H2,2H3/p-1.
What are the key properties of 2-ethenyl-4-ethylidene-3-oxocyclobuten-1-olate?
2-ethenyl-4-ethylidene-3-oxocyclobuten-1-olate has a molecular weight of 135.14 g/mol, XLogP of 0.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-4-ethylidene-3-oxocyclobuten-1-olate is sourced from PubChem (CID 23558502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).