5-[(E)-2-carboxyethenyl]benzene-1,3-dicarboxylic acid

C11H8O6 — CID 10466624

IUPAC5-[(E)-2-carboxyethenyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)/C=C/c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C11H8O6/c12-9(13)2-1-6-3-7(10(14)15)5-8(4-6)11(16)17/h1-5H,(H,12,13)(H,14,15)(H,16,17)/b2-1+
InChIKeyAZTXPCQVSWQMKH-OWOJBTEDSA-N
MW236.18 g/mol
LogP1.18
Rot. Bonds4

About 5-[(E)-2-carboxyethenyl]benzene-1,3-dicarboxylic acid

5-[(E)-2-carboxyethenyl]benzene-1,3-dicarboxylic acid (PubChem CID 10466624) has the molecular formula C11H8O6 and a molecular weight of 236.18 g/mol. Its IUPAC name is 5-[(E)-2-carboxyethenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(E)-2-carboxyethenyl]benzene-1,3-dicarboxylic acid
PubChem CID10466624
Molecular FormulaC11H8O6
Molecular Weight236.18 g/mol
Exact Mass236.03
IUPAC Name5-[(E)-2-carboxyethenyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)/C=C/c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C11H8O6/c12-9(13)2-1-6-3-7(10(14)15)5-8(4-6)11(16)17/h1-5H,(H,12,13)(H,14,15)(H,16,17)/b2-1+
InChIKeyAZTXPCQVSWQMKH-OWOJBTEDSA-N
XLogP1.18
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-carboxyethenyl)-5-chlorobenzoic acid
CID 169460616
3-amino-5-(2-carboxyethenyl)benzoic acid
CID 169460729
5-[2-[4-[2-(3,5-dicarboxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,3-dicarboxylic acid
CID 5246292
3-[(E)-2-carboxyethenyl]-5-(2,5-dichlorothiophen-3-yl)benzoic acid
CID 139761806
(E)-3-(3,5-dichlorophenyl)prop-2-enoic acid
CID 6442148
3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid
CID 159175185
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407
benzene-1,3,5-tricarboxylic acid;vanadium
CID 166458102
tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
CID 66646410
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
CID 689095
(E)-3-[4-bromo-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134623557

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-carboxyethenyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[(E)-2-carboxyethenyl]benzene-1,3-dicarboxylic acid (CID 10466624) is 5-[(E)-2-carboxyethenyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[(E)-2-carboxyethenyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[(E)-2-carboxyethenyl]benzene-1,3-dicarboxylic acid is O=C(O)/C=C/c1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-[(E)-2-carboxyethenyl]benzene-1,3-dicarboxylic acid?
The InChIKey is AZTXPCQVSWQMKH-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H8O6/c12-9(13)2-1-6-3-7(10(14)15)5-8(4-6)11(16)17/h1-5H,(H,12,13)(H,14,15)(H,16,17)/b2-1+.
What are the key properties of 5-[(E)-2-carboxyethenyl]benzene-1,3-dicarboxylic acid?
5-[(E)-2-carboxyethenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 236.18 g/mol, XLogP of 1.18, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-carboxyethenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 10466624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).