(3E,5E)-3-ethenyl-2,6-dihydroxyhepta-3,5-dienoic acid

C9H12O4 — CID 126580230

IUPAC(3E,5E)-3-ethenyl-2,6-dihydroxyhepta-3,5-dienoic acid
SMILESC=C/C(=C\C=C(/C)O)C(O)C(=O)O
InChIInChI=1S/C9H12O4/c1-3-7(5-4-6(2)10)8(11)9(12)13/h3-5,8,10-11H,1H2,2H3,(H,12,13)/b6-4+,7-5+
InChIKeyPZOMSEUQPPOSAL-YDFGWWAZSA-N
MW184.19 g/mol
LogP1.01
Rot. Bonds4

About (3E,5E)-3-ethenyl-2,6-dihydroxyhepta-3,5-dienoic acid

(3E,5E)-3-ethenyl-2,6-dihydroxyhepta-3,5-dienoic acid (PubChem CID 126580230) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (3E,5E)-3-ethenyl-2,6-dihydroxyhepta-3,5-dienoic acid.

Molecular Properties

Compound Name(3E,5E)-3-ethenyl-2,6-dihydroxyhepta-3,5-dienoic acid
PubChem CID126580230
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(3E,5E)-3-ethenyl-2,6-dihydroxyhepta-3,5-dienoic acid
SMILESC=C/C(=C\C=C(/C)O)C(O)C(=O)O
InChIInChI=1S/C9H12O4/c1-3-7(5-4-6(2)10)8(11)9(12)13/h3-5,8,10-11H,1H2,2H3,(H,12,13)/b6-4+,7-5+
InChIKeyPZOMSEUQPPOSAL-YDFGWWAZSA-N
XLogP1.01
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3-ethenyl-2,6-dihydroxyhepta-3,5-dienoic acid?
The IUPAC name of (3E,5E)-3-ethenyl-2,6-dihydroxyhepta-3,5-dienoic acid (CID 126580230) is (3E,5E)-3-ethenyl-2,6-dihydroxyhepta-3,5-dienoic acid.
What is the SMILES notation for (3E,5E)-3-ethenyl-2,6-dihydroxyhepta-3,5-dienoic acid?
The canonical SMILES for (3E,5E)-3-ethenyl-2,6-dihydroxyhepta-3,5-dienoic acid is C=C/C(=C\C=C(/C)O)C(O)C(=O)O.
What is the InChIKey of (3E,5E)-3-ethenyl-2,6-dihydroxyhepta-3,5-dienoic acid?
The InChIKey is PZOMSEUQPPOSAL-YDFGWWAZSA-N. The full InChI is InChI=1S/C9H12O4/c1-3-7(5-4-6(2)10)8(11)9(12)13/h3-5,8,10-11H,1H2,2H3,(H,12,13)/b6-4+,7-5+.
What are the key properties of (3E,5E)-3-ethenyl-2,6-dihydroxyhepta-3,5-dienoic acid?
(3E,5E)-3-ethenyl-2,6-dihydroxyhepta-3,5-dienoic acid has a molecular weight of 184.19 g/mol, XLogP of 1.01, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-ethenyl-2,6-dihydroxyhepta-3,5-dienoic acid is sourced from PubChem (CID 126580230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).