(4Z)-4-ethylidene-2-methyl-3-oxocyclobuten-1-olate

C7H7O2- — CID 20660071

IUPAC(4Z)-4-ethylidene-2-methyl-3-oxocyclobuten-1-olate
SMILESC/C=C1\C(=O)C(C)=C1[O-]
InChIInChI=1S/C7H8O2/c1-3-5-6(8)4(2)7(5)9/h3,8H,1-2H3/p-1/b5-3-
InChIKeyMRRMJCCJXXFYQL-HYXAFXHYSA-M
MW123.13 g/mol
LogP0.15
Rot. Bonds

About (4Z)-4-ethylidene-2-methyl-3-oxocyclobuten-1-olate

(4Z)-4-ethylidene-2-methyl-3-oxocyclobuten-1-olate (PubChem CID 20660071) has the molecular formula C7H7O2- and a molecular weight of 123.13 g/mol. Its IUPAC name is (4Z)-4-ethylidene-2-methyl-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name(4Z)-4-ethylidene-2-methyl-3-oxocyclobuten-1-olate
PubChem CID20660071
Molecular FormulaC7H7O2-
Molecular Weight123.13 g/mol
Exact Mass123.05
IUPAC Name(4Z)-4-ethylidene-2-methyl-3-oxocyclobuten-1-olate
SMILESC/C=C1\C(=O)C(C)=C1[O-]
InChIInChI=1S/C7H8O2/c1-3-5-6(8)4(2)7(5)9/h3,8H,1-2H3/p-1/b5-3-
InChIKeyMRRMJCCJXXFYQL-HYXAFXHYSA-M
XLogP0.15
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.13
LogP ≤ 50.15
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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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-ethylidene-2-methyl-3-oxocyclobuten-1-olate?
The IUPAC name of (4Z)-4-ethylidene-2-methyl-3-oxocyclobuten-1-olate (CID 20660071) is (4Z)-4-ethylidene-2-methyl-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4Z)-4-ethylidene-2-methyl-3-oxocyclobuten-1-olate?
The canonical SMILES for (4Z)-4-ethylidene-2-methyl-3-oxocyclobuten-1-olate is C/C=C1\C(=O)C(C)=C1[O-].
What is the InChIKey of (4Z)-4-ethylidene-2-methyl-3-oxocyclobuten-1-olate?
The InChIKey is MRRMJCCJXXFYQL-HYXAFXHYSA-M. The full InChI is InChI=1S/C7H8O2/c1-3-5-6(8)4(2)7(5)9/h3,8H,1-2H3/p-1/b5-3-.
What are the key properties of (4Z)-4-ethylidene-2-methyl-3-oxocyclobuten-1-olate?
(4Z)-4-ethylidene-2-methyl-3-oxocyclobuten-1-olate has a molecular weight of 123.13 g/mol, XLogP of 0.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-ethylidene-2-methyl-3-oxocyclobuten-1-olate is sourced from PubChem (CID 20660071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).