(3E,5E)-3-ethenyl-2,6-dihydroxyocta-3,5,7-trienoic acid

C10H12O4 — CID 129301978

IUPAC(3E,5E)-3-ethenyl-2,6-dihydroxyocta-3,5,7-trienoic acid
SMILESC=C/C(O)=C\C=C(/C=C)C(O)C(=O)O
InChIInChI=1S/C10H12O4/c1-3-7(9(12)10(13)14)5-6-8(11)4-2/h3-6,9,11-12H,1-2H2,(H,13,14)/b7-5+,8-6+
InChIKeyGPNWXSXUHBQJOT-KQQUZDAGSA-N
MW196.20 g/mol
LogP1.17
Rot. Bonds5

About (3E,5E)-3-ethenyl-2,6-dihydroxyocta-3,5,7-trienoic acid

(3E,5E)-3-ethenyl-2,6-dihydroxyocta-3,5,7-trienoic acid (PubChem CID 129301978) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (3E,5E)-3-ethenyl-2,6-dihydroxyocta-3,5,7-trienoic acid.

Molecular Properties

Compound Name(3E,5E)-3-ethenyl-2,6-dihydroxyocta-3,5,7-trienoic acid
PubChem CID129301978
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(3E,5E)-3-ethenyl-2,6-dihydroxyocta-3,5,7-trienoic acid
SMILESC=C/C(O)=C\C=C(/C=C)C(O)C(=O)O
InChIInChI=1S/C10H12O4/c1-3-7(9(12)10(13)14)5-6-8(11)4-2/h3-6,9,11-12H,1-2H2,(H,13,14)/b7-5+,8-6+
InChIKeyGPNWXSXUHBQJOT-KQQUZDAGSA-N
XLogP1.17
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.17
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-dihydroxyocta-3,5,7-trienoic acid?
The IUPAC name of (3E,5E)-3-ethenyl-2,6-dihydroxyocta-3,5,7-trienoic acid (CID 129301978) is (3E,5E)-3-ethenyl-2,6-dihydroxyocta-3,5,7-trienoic acid.
What is the SMILES notation for (3E,5E)-3-ethenyl-2,6-dihydroxyocta-3,5,7-trienoic acid?
The canonical SMILES for (3E,5E)-3-ethenyl-2,6-dihydroxyocta-3,5,7-trienoic acid is C=C/C(O)=C\C=C(/C=C)C(O)C(=O)O.
What is the InChIKey of (3E,5E)-3-ethenyl-2,6-dihydroxyocta-3,5,7-trienoic acid?
The InChIKey is GPNWXSXUHBQJOT-KQQUZDAGSA-N. The full InChI is InChI=1S/C10H12O4/c1-3-7(9(12)10(13)14)5-6-8(11)4-2/h3-6,9,11-12H,1-2H2,(H,13,14)/b7-5+,8-6+.
What are the key properties of (3E,5E)-3-ethenyl-2,6-dihydroxyocta-3,5,7-trienoic acid?
(3E,5E)-3-ethenyl-2,6-dihydroxyocta-3,5,7-trienoic acid has a molecular weight of 196.20 g/mol, XLogP of 1.17, 5 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-dihydroxyocta-3,5,7-trienoic acid is sourced from PubChem (CID 129301978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).