(2E,5E,7E)-7-hydroxy-6-methoxynona-2,5,7-trienoic acid

C10H14O4 — CID 89458593

IUPAC(2E,5E,7E)-7-hydroxy-6-methoxynona-2,5,7-trienoic acid
SMILESC/C=C(O)\C(=C/C/C=C/C(=O)O)OC
InChIInChI=1S/C10H14O4/c1-3-8(11)9(14-2)6-4-5-7-10(12)13/h3,5-7,11H,4H2,1-2H3,(H,12,13)/b7-5+,8-3+,9-6+
InChIKeyKRDHVUZJAYWRFS-PZJSOYHZSA-N
MW198.22 g/mol
LogP2.01
Rot. Bonds5

About (2E,5E,7E)-7-hydroxy-6-methoxynona-2,5,7-trienoic acid

(2E,5E,7E)-7-hydroxy-6-methoxynona-2,5,7-trienoic acid (PubChem CID 89458593) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (2E,5E,7E)-7-hydroxy-6-methoxynona-2,5,7-trienoic acid.

Molecular Properties

Compound Name(2E,5E,7E)-7-hydroxy-6-methoxynona-2,5,7-trienoic acid
PubChem CID89458593
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(2E,5E,7E)-7-hydroxy-6-methoxynona-2,5,7-trienoic acid
SMILESC/C=C(O)\C(=C/C/C=C/C(=O)O)OC
InChIInChI=1S/C10H14O4/c1-3-8(11)9(14-2)6-4-5-7-10(12)13/h3,5-7,11H,4H2,1-2H3,(H,12,13)/b7-5+,8-3+,9-6+
InChIKeyKRDHVUZJAYWRFS-PZJSOYHZSA-N
XLogP2.01
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 52.01
H-Bond Donors ≤ 52
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 (2E,5E,7E)-7-hydroxy-6-methoxynona-2,5,7-trienoic acid?
The IUPAC name of (2E,5E,7E)-7-hydroxy-6-methoxynona-2,5,7-trienoic acid (CID 89458593) is (2E,5E,7E)-7-hydroxy-6-methoxynona-2,5,7-trienoic acid.
What is the SMILES notation for (2E,5E,7E)-7-hydroxy-6-methoxynona-2,5,7-trienoic acid?
The canonical SMILES for (2E,5E,7E)-7-hydroxy-6-methoxynona-2,5,7-trienoic acid is C/C=C(O)\C(=C/C/C=C/C(=O)O)OC.
What is the InChIKey of (2E,5E,7E)-7-hydroxy-6-methoxynona-2,5,7-trienoic acid?
The InChIKey is KRDHVUZJAYWRFS-PZJSOYHZSA-N. The full InChI is InChI=1S/C10H14O4/c1-3-8(11)9(14-2)6-4-5-7-10(12)13/h3,5-7,11H,4H2,1-2H3,(H,12,13)/b7-5+,8-3+,9-6+.
What are the key properties of (2E,5E,7E)-7-hydroxy-6-methoxynona-2,5,7-trienoic acid?
(2E,5E,7E)-7-hydroxy-6-methoxynona-2,5,7-trienoic acid has a molecular weight of 198.22 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E,7E)-7-hydroxy-6-methoxynona-2,5,7-trienoic acid is sourced from PubChem (CID 89458593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).