(E)-4-oxo-4-[2-oxo-2-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]oxyethoxy]but-2-enoic acid

C13H10O7 — CID 141076156

IUPAC(E)-4-oxo-4-[2-oxo-2-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]oxyethoxy]but-2-enoic acid
SMILESO=C=C1C=CC=CC1OC(=O)COC(=O)/C=C/C(=O)O
InChIInChI=1S/C13H10O7/c14-7-9-3-1-2-4-10(9)20-13(18)8-19-12(17)6-5-11(15)16/h1-6,10H,8H2,(H,15,16)/b6-5+
InChIKeyFSEXMOVKCMVBAR-AATRIKPKSA-N
MW278.22 g/mol
LogP-0.03
Rot. Bonds5

About (E)-4-oxo-4-[2-oxo-2-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]oxyethoxy]but-2-enoic acid

(E)-4-oxo-4-[2-oxo-2-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]oxyethoxy]but-2-enoic acid (PubChem CID 141076156) has the molecular formula C13H10O7 and a molecular weight of 278.22 g/mol. Its IUPAC name is (E)-4-oxo-4-[2-oxo-2-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]oxyethoxy]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[2-oxo-2-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]oxyethoxy]but-2-enoic acid
PubChem CID141076156
Molecular FormulaC13H10O7
Molecular Weight278.22 g/mol
Exact Mass278.04
IUPAC Name(E)-4-oxo-4-[2-oxo-2-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]oxyethoxy]but-2-enoic acid
SMILESO=C=C1C=CC=CC1OC(=O)COC(=O)/C=C/C(=O)O
InChIInChI=1S/C13H10O7/c14-7-9-3-1-2-4-10(9)20-13(18)8-19-12(17)6-5-11(15)16/h1-6,10H,8H2,(H,15,16)/b6-5+
InChIKeyFSEXMOVKCMVBAR-AATRIKPKSA-N
XLogP-0.03
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-4-oxo-4-[2-oxo-2-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]oxyethoxy]but-2-enoic acid with MolForge

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Related Compounds

4aH-benzo[7]annulene;(E)-but-2-enedioic acid
CID 88793370
methyl 3-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]prop-2-enoate
CID 141035179
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
(2-naphthalen-1-ylphenyl) [6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonate
CID 153408340
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
(Z)-4-(2-fluoroethoxy)-4-oxobut-2-enoic acid
CID 87627186
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328
CID 87309385
CID 87309385
bis(2-ethoxy-2-oxoethyl) (Z)-but-2-enedioate
CID 139903578
carbonic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid
CID 175217874
sodium (E)-4-ethoxy-4-oxobut-2-enoic acid
CID 20838311
(Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium
CID 175407847

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[2-oxo-2-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]oxyethoxy]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[2-oxo-2-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]oxyethoxy]but-2-enoic acid (CID 141076156) is (E)-4-oxo-4-[2-oxo-2-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]oxyethoxy]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[2-oxo-2-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]oxyethoxy]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[2-oxo-2-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]oxyethoxy]but-2-enoic acid is O=C=C1C=CC=CC1OC(=O)COC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-oxo-4-[2-oxo-2-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]oxyethoxy]but-2-enoic acid?
The InChIKey is FSEXMOVKCMVBAR-AATRIKPKSA-N. The full InChI is InChI=1S/C13H10O7/c14-7-9-3-1-2-4-10(9)20-13(18)8-19-12(17)6-5-11(15)16/h1-6,10H,8H2,(H,15,16)/b6-5+.
What are the key properties of (E)-4-oxo-4-[2-oxo-2-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]oxyethoxy]but-2-enoic acid?
(E)-4-oxo-4-[2-oxo-2-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]oxyethoxy]but-2-enoic acid has a molecular weight of 278.22 g/mol, XLogP of -0.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[2-oxo-2-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]oxyethoxy]but-2-enoic acid is sourced from PubChem (CID 141076156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).