(2Z,4E)-2-hydroxyhepta-2,4-dienedioic acid

C7H8O5 — CID 5280801

IUPAC(2Z,4E)-2-hydroxyhepta-2,4-dienedioic acid
SMILESO=C(O)C/C=C/C=C(\O)C(=O)O
InChIInChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-3,8H,4H2,(H,9,10)(H,11,12)/b2-1+,5-3-
InChIKeyZBCBETMBSDTINL-WFTYEQLWSA-N
MW172.14 g/mol
LogP0.54
Rot. Bonds4

About (2Z,4E)-2-hydroxyhepta-2,4-dienedioic acid

(2Z,4E)-2-hydroxyhepta-2,4-dienedioic acid (PubChem CID 5280801) has the molecular formula C7H8O5 and a molecular weight of 172.14 g/mol. Its IUPAC name is (2Z,4E)-2-hydroxyhepta-2,4-dienedioic acid.

Molecular Properties

Compound Name(2Z,4E)-2-hydroxyhepta-2,4-dienedioic acid
PubChem CID5280801
Molecular FormulaC7H8O5
Molecular Weight172.14 g/mol
Exact Mass172.04
IUPAC Name(2Z,4E)-2-hydroxyhepta-2,4-dienedioic acid
SMILESO=C(O)C/C=C/C=C(\O)C(=O)O
InChIInChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-3,8H,4H2,(H,9,10)(H,11,12)/b2-1+,5-3-
InChIKeyZBCBETMBSDTINL-WFTYEQLWSA-N
XLogP0.54
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (2Z,4E)-2-hydroxyhepta-2,4-dienedioic acid?
The IUPAC name of (2Z,4E)-2-hydroxyhepta-2,4-dienedioic acid (CID 5280801) is (2Z,4E)-2-hydroxyhepta-2,4-dienedioic acid.
What is the SMILES notation for (2Z,4E)-2-hydroxyhepta-2,4-dienedioic acid?
The canonical SMILES for (2Z,4E)-2-hydroxyhepta-2,4-dienedioic acid is O=C(O)C/C=C/C=C(\O)C(=O)O.
What is the InChIKey of (2Z,4E)-2-hydroxyhepta-2,4-dienedioic acid?
The InChIKey is ZBCBETMBSDTINL-WFTYEQLWSA-N. The full InChI is InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-3,8H,4H2,(H,9,10)(H,11,12)/b2-1+,5-3-.
What are the key properties of (2Z,4E)-2-hydroxyhepta-2,4-dienedioic acid?
(2Z,4E)-2-hydroxyhepta-2,4-dienedioic acid has a molecular weight of 172.14 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-hydroxyhepta-2,4-dienedioic acid is sourced from PubChem (CID 5280801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).