5-formyl-7-hydroxyhepta-3,6-dienoic acid

C8H10O4 — CID 173308582

IUPAC5-formyl-7-hydroxyhepta-3,6-dienoic acid
SMILESO=CC(C=CO)C=CCC(=O)O
InChIInChI=1S/C8H10O4/c9-5-4-7(6-10)2-1-3-8(11)12/h1-2,4-7,9H,3H2,(H,11,12)
InChIKeyOPFCMJRCPFKPDB-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.90
Rot. Bonds5

About 5-formyl-7-hydroxyhepta-3,6-dienoic acid

5-formyl-7-hydroxyhepta-3,6-dienoic acid (PubChem CID 173308582) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 5-formyl-7-hydroxyhepta-3,6-dienoic acid.

Molecular Properties

Compound Name5-formyl-7-hydroxyhepta-3,6-dienoic acid
PubChem CID173308582
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name5-formyl-7-hydroxyhepta-3,6-dienoic acid
SMILESO=CC(C=CO)C=CCC(=O)O
InChIInChI=1S/C8H10O4/c9-5-4-7(6-10)2-1-3-8(11)12/h1-2,4-7,9H,3H2,(H,11,12)
InChIKeyOPFCMJRCPFKPDB-UHFFFAOYSA-N
XLogP0.90
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-formyl-7-hydroxyhepta-3,6-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-hydroxyhex-3-enedioic acid
CID 134158770
pent-2-enedioic acid
CID 87399612
(E,5R)-5-methylhept-3-enoic acid
CID 11636814
3-oxopropanoic acid;hydrochloride
CID 172858364
5,7-dimethyloct-3-enoic acid
CID 162716826
(E)-5,6-dimethyloct-3-enoic acid
CID 155168954
(3E)-5-methylocta-3,7-dienoic acid
CID 12676518
cyclohexane;(E)-pent-2-enedioic acid
CID 174977639
(E)-4-sulfanylbut-3-enoic acid
CID 87827662
5-methylnon-3-enoic acid
CID 73071370
(Z)-4-formamidobut-3-enoic acid
CID 15944664
(E)-6-oxohept-3-enedioic acid
CID 15386024

Frequently Asked Questions

What is the IUPAC name of 5-formyl-7-hydroxyhepta-3,6-dienoic acid?
The IUPAC name of 5-formyl-7-hydroxyhepta-3,6-dienoic acid (CID 173308582) is 5-formyl-7-hydroxyhepta-3,6-dienoic acid.
What is the SMILES notation for 5-formyl-7-hydroxyhepta-3,6-dienoic acid?
The canonical SMILES for 5-formyl-7-hydroxyhepta-3,6-dienoic acid is O=CC(C=CO)C=CCC(=O)O.
What is the InChIKey of 5-formyl-7-hydroxyhepta-3,6-dienoic acid?
The InChIKey is OPFCMJRCPFKPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c9-5-4-7(6-10)2-1-3-8(11)12/h1-2,4-7,9H,3H2,(H,11,12).
What are the key properties of 5-formyl-7-hydroxyhepta-3,6-dienoic acid?
5-formyl-7-hydroxyhepta-3,6-dienoic acid has a molecular weight of 170.16 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-7-hydroxyhepta-3,6-dienoic acid is sourced from PubChem (CID 173308582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).