(Z,2Z)-5-hydroxy-2-(2-methoxy-2-oxoethylidene)-4-oxido-5-oxopent-3-enoate

C8H6O7-2 — CID 54758715

IUPAC(Z,2Z)-5-hydroxy-2-(2-methoxy-2-oxoethylidene)-4-oxido-5-oxopent-3-enoate
SMILESCOC(=O)/C=C(/C=C(\[O-])C(=O)O)C(=O)[O-]
InChIInChI=1S/C8H8O7/c1-15-6(10)3-4(7(11)12)2-5(9)8(13)14/h2-3,9H,1H3,(H,11,12)(H,13,14)/p-2/b4-3-,5-2-
InChIKeyGMSSRLGBUSZBFV-DSLBBWRCSA-L
MW214.13 g/mol
LogP-2.84
Rot. Bonds4

About (Z,2Z)-5-hydroxy-2-(2-methoxy-2-oxoethylidene)-4-oxido-5-oxopent-3-enoate

(Z,2Z)-5-hydroxy-2-(2-methoxy-2-oxoethylidene)-4-oxido-5-oxopent-3-enoate (PubChem CID 54758715) has the molecular formula C8H6O7-2 and a molecular weight of 214.13 g/mol. Its IUPAC name is (Z,2Z)-5-hydroxy-2-(2-methoxy-2-oxoethylidene)-4-oxido-5-oxopent-3-enoate.

Molecular Properties

Compound Name(Z,2Z)-5-hydroxy-2-(2-methoxy-2-oxoethylidene)-4-oxido-5-oxopent-3-enoate
PubChem CID54758715
Molecular FormulaC8H6O7-2
Molecular Weight214.13 g/mol
Exact Mass214.01
IUPAC Name(Z,2Z)-5-hydroxy-2-(2-methoxy-2-oxoethylidene)-4-oxido-5-oxopent-3-enoate
SMILESCOC(=O)/C=C(/C=C(\[O-])C(=O)O)C(=O)[O-]
InChIInChI=1S/C8H8O7/c1-15-6(10)3-4(7(11)12)2-5(9)8(13)14/h2-3,9H,1H3,(H,11,12)(H,13,14)/p-2/b4-3-,5-2-
InChIKeyGMSSRLGBUSZBFV-DSLBBWRCSA-L
XLogP-2.84
TPSA126.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.13
LogP ≤ 5-2.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,2Z)-5-hydroxy-2-(2-methoxy-2-oxoethylidene)-4-oxido-5-oxopent-3-enoate?
The IUPAC name of (Z,2Z)-5-hydroxy-2-(2-methoxy-2-oxoethylidene)-4-oxido-5-oxopent-3-enoate (CID 54758715) is (Z,2Z)-5-hydroxy-2-(2-methoxy-2-oxoethylidene)-4-oxido-5-oxopent-3-enoate.
What is the SMILES notation for (Z,2Z)-5-hydroxy-2-(2-methoxy-2-oxoethylidene)-4-oxido-5-oxopent-3-enoate?
The canonical SMILES for (Z,2Z)-5-hydroxy-2-(2-methoxy-2-oxoethylidene)-4-oxido-5-oxopent-3-enoate is COC(=O)/C=C(/C=C(\[O-])C(=O)O)C(=O)[O-].
What is the InChIKey of (Z,2Z)-5-hydroxy-2-(2-methoxy-2-oxoethylidene)-4-oxido-5-oxopent-3-enoate?
The InChIKey is GMSSRLGBUSZBFV-DSLBBWRCSA-L. The full InChI is InChI=1S/C8H8O7/c1-15-6(10)3-4(7(11)12)2-5(9)8(13)14/h2-3,9H,1H3,(H,11,12)(H,13,14)/p-2/b4-3-,5-2-.
What are the key properties of (Z,2Z)-5-hydroxy-2-(2-methoxy-2-oxoethylidene)-4-oxido-5-oxopent-3-enoate?
(Z,2Z)-5-hydroxy-2-(2-methoxy-2-oxoethylidene)-4-oxido-5-oxopent-3-enoate has a molecular weight of 214.13 g/mol, XLogP of -2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2Z)-5-hydroxy-2-(2-methoxy-2-oxoethylidene)-4-oxido-5-oxopent-3-enoate is sourced from PubChem (CID 54758715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).