(E)-4-cyclohexa-1,4-dien-1-yloxy-4-oxobut-2-enoic acid

C10H10O4 — CID 70607742

IUPAC(E)-4-cyclohexa-1,4-dien-1-yloxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OC1=CCC=CC1
InChIInChI=1S/C10H10O4/c11-9(12)6-7-10(13)14-8-4-2-1-3-5-8/h1-2,5-7H,3-4H2,(H,11,12)/b7-6+
InChIKeyIURXDCRTFPZNAO-VOTSOKGWSA-N
MW194.19 g/mol
LogP1.40
Rot. Bonds3

About (E)-4-cyclohexa-1,4-dien-1-yloxy-4-oxobut-2-enoic acid

(E)-4-cyclohexa-1,4-dien-1-yloxy-4-oxobut-2-enoic acid (PubChem CID 70607742) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is (E)-4-cyclohexa-1,4-dien-1-yloxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-cyclohexa-1,4-dien-1-yloxy-4-oxobut-2-enoic acid
PubChem CID70607742
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name(E)-4-cyclohexa-1,4-dien-1-yloxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OC1=CCC=CC1
InChIInChI=1S/C10H10O4/c11-9(12)6-7-10(13)14-8-4-2-1-3-5-8/h1-2,5-7H,3-4H2,(H,11,12)/b7-6+
InChIKeyIURXDCRTFPZNAO-VOTSOKGWSA-N
XLogP1.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dicyclopenta-1,3-dien-1-yl (E)-but-2-enedioate
CID 18347223
(E)-4-[(1E)-cycloocten-1-yl]oxy-4-oxobut-2-enoic acid
CID 23073688
mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid
CID 67065285
(E)-4-(4-chlorophenoxy)-4-oxobut-2-enoic acid
CID 6439541
4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)but-2-enoic acid
CID 173353746
(Z)-4-(4-ethenylphenoxy)-4-oxobut-2-enoic acid
CID 68934916
4-(4-ethenylphenoxy)-4-oxobut-2-enoic acid
CID 68934918
2-cyclohexa-1,4-dien-1-yl-3-oxopropanoic acid
CID 56613340
(E)-but-2-enedioic acid;cyclohepta-1,3,5-triene
CID 174680110
(Z)-4-(3-hydroxyphenoxy)-4-oxobut-2-enoic acid
CID 150587214
4-oxo-4-pyridin-3-yloxybut-2-enoic acid
CID 57184664
(Z)-4-(3-methoxyphenoxy)-4-oxobut-2-enoic acid
CID 21203952

Frequently Asked Questions

What is the IUPAC name of (E)-4-cyclohexa-1,4-dien-1-yloxy-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-cyclohexa-1,4-dien-1-yloxy-4-oxobut-2-enoic acid (CID 70607742) is (E)-4-cyclohexa-1,4-dien-1-yloxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-cyclohexa-1,4-dien-1-yloxy-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-cyclohexa-1,4-dien-1-yloxy-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)OC1=CCC=CC1.
What is the InChIKey of (E)-4-cyclohexa-1,4-dien-1-yloxy-4-oxobut-2-enoic acid?
The InChIKey is IURXDCRTFPZNAO-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H10O4/c11-9(12)6-7-10(13)14-8-4-2-1-3-5-8/h1-2,5-7H,3-4H2,(H,11,12)/b7-6+.
What are the key properties of (E)-4-cyclohexa-1,4-dien-1-yloxy-4-oxobut-2-enoic acid?
(E)-4-cyclohexa-1,4-dien-1-yloxy-4-oxobut-2-enoic acid has a molecular weight of 194.19 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-cyclohexa-1,4-dien-1-yloxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 70607742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).