3,4-dihydroxy-3-(2-hydroxyprop-2-enyl)hexa-4,5-dienoic acid

C9H12O5 — CID 121461276

IUPAC3,4-dihydroxy-3-(2-hydroxyprop-2-enyl)hexa-4,5-dienoic acid
SMILESC=C=C(O)C(O)(CC(=C)O)CC(=O)O
InChIInChI=1S/C9H12O5/c1-3-7(11)9(14,4-6(2)10)5-8(12)13/h10-11,14H,1-2,4-5H2,(H,12,13)
InChIKeyONXRTFRFGDNQEE-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.88
Rot. Bonds5

About 3,4-dihydroxy-3-(2-hydroxyprop-2-enyl)hexa-4,5-dienoic acid

3,4-dihydroxy-3-(2-hydroxyprop-2-enyl)hexa-4,5-dienoic acid (PubChem CID 121461276) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 3,4-dihydroxy-3-(2-hydroxyprop-2-enyl)hexa-4,5-dienoic acid.

Molecular Properties

Compound Name3,4-dihydroxy-3-(2-hydroxyprop-2-enyl)hexa-4,5-dienoic acid
PubChem CID121461276
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name3,4-dihydroxy-3-(2-hydroxyprop-2-enyl)hexa-4,5-dienoic acid
SMILESC=C=C(O)C(O)(CC(=C)O)CC(=O)O
InChIInChI=1S/C9H12O5/c1-3-7(11)9(14,4-6(2)10)5-8(12)13/h10-11,14H,1-2,4-5H2,(H,12,13)
InChIKeyONXRTFRFGDNQEE-UHFFFAOYSA-N
XLogP0.88
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-3-(2-hydroxyprop-2-enyl)hexa-4,5-dienoic acid?
The IUPAC name of 3,4-dihydroxy-3-(2-hydroxyprop-2-enyl)hexa-4,5-dienoic acid (CID 121461276) is 3,4-dihydroxy-3-(2-hydroxyprop-2-enyl)hexa-4,5-dienoic acid.
What is the SMILES notation for 3,4-dihydroxy-3-(2-hydroxyprop-2-enyl)hexa-4,5-dienoic acid?
The canonical SMILES for 3,4-dihydroxy-3-(2-hydroxyprop-2-enyl)hexa-4,5-dienoic acid is C=C=C(O)C(O)(CC(=C)O)CC(=O)O.
What is the InChIKey of 3,4-dihydroxy-3-(2-hydroxyprop-2-enyl)hexa-4,5-dienoic acid?
The InChIKey is ONXRTFRFGDNQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-3-7(11)9(14,4-6(2)10)5-8(12)13/h10-11,14H,1-2,4-5H2,(H,12,13).
What are the key properties of 3,4-dihydroxy-3-(2-hydroxyprop-2-enyl)hexa-4,5-dienoic acid?
3,4-dihydroxy-3-(2-hydroxyprop-2-enyl)hexa-4,5-dienoic acid has a molecular weight of 200.19 g/mol, XLogP of 0.88, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-3-(2-hydroxyprop-2-enyl)hexa-4,5-dienoic acid is sourced from PubChem (CID 121461276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).