(2E,5E)-4-[(E)-2-carboxyethenyl]hepta-2,5-dienedioic acid

C10H10O6 — CID 59008552

IUPAC(2E,5E)-4-[(E)-2-carboxyethenyl]hepta-2,5-dienedioic acid
SMILESO=C(O)/C=C/C(/C=C/C(=O)O)/C=C/C(=O)O
InChIInChI=1S/C10H10O6/c11-8(12)4-1-7(2-5-9(13)14)3-6-10(15)16/h1-7H,(H,11,12)(H,13,14)(H,15,16)/b4-1+,5-2+,6-3+
InChIKeyNQFPZXXPYDZPLJ-GZDDRBCLSA-N
MW226.18 g/mol
LogP0.52
Rot. Bonds6

About (2E,5E)-4-[(E)-2-carboxyethenyl]hepta-2,5-dienedioic acid

(2E,5E)-4-[(E)-2-carboxyethenyl]hepta-2,5-dienedioic acid (PubChem CID 59008552) has the molecular formula C10H10O6 and a molecular weight of 226.18 g/mol. Its IUPAC name is (2E,5E)-4-[(E)-2-carboxyethenyl]hepta-2,5-dienedioic acid.

Molecular Properties

Compound Name(2E,5E)-4-[(E)-2-carboxyethenyl]hepta-2,5-dienedioic acid
PubChem CID59008552
Molecular FormulaC10H10O6
Molecular Weight226.18 g/mol
Exact Mass226.05
IUPAC Name(2E,5E)-4-[(E)-2-carboxyethenyl]hepta-2,5-dienedioic acid
SMILESO=C(O)/C=C/C(/C=C/C(=O)O)/C=C/C(=O)O
InChIInChI=1S/C10H10O6/c11-8(12)4-1-7(2-5-9(13)14)3-6-10(15)16/h1-7H,(H,11,12)(H,13,14)(H,15,16)/b4-1+,5-2+,6-3+
InChIKeyNQFPZXXPYDZPLJ-GZDDRBCLSA-N
XLogP0.52
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 50.52
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

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CID 174837134
(Z)-but-2-enedioic acid;copper(1+)
CID 139263227
(E)-but-2-enedioic acid;iron
CID 5478817
(Z)-but-2-enedioic acid;manganese
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(Z)-but-2-enedioic acid;nickel
CID 24883656

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-4-[(E)-2-carboxyethenyl]hepta-2,5-dienedioic acid?
The IUPAC name of (2E,5E)-4-[(E)-2-carboxyethenyl]hepta-2,5-dienedioic acid (CID 59008552) is (2E,5E)-4-[(E)-2-carboxyethenyl]hepta-2,5-dienedioic acid.
What is the SMILES notation for (2E,5E)-4-[(E)-2-carboxyethenyl]hepta-2,5-dienedioic acid?
The canonical SMILES for (2E,5E)-4-[(E)-2-carboxyethenyl]hepta-2,5-dienedioic acid is O=C(O)/C=C/C(/C=C/C(=O)O)/C=C/C(=O)O.
What is the InChIKey of (2E,5E)-4-[(E)-2-carboxyethenyl]hepta-2,5-dienedioic acid?
The InChIKey is NQFPZXXPYDZPLJ-GZDDRBCLSA-N. The full InChI is InChI=1S/C10H10O6/c11-8(12)4-1-7(2-5-9(13)14)3-6-10(15)16/h1-7H,(H,11,12)(H,13,14)(H,15,16)/b4-1+,5-2+,6-3+.
What are the key properties of (2E,5E)-4-[(E)-2-carboxyethenyl]hepta-2,5-dienedioic acid?
(2E,5E)-4-[(E)-2-carboxyethenyl]hepta-2,5-dienedioic acid has a molecular weight of 226.18 g/mol, XLogP of 0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-4-[(E)-2-carboxyethenyl]hepta-2,5-dienedioic acid is sourced from PubChem (CID 59008552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).