2-(2,3-dihydroxypropyl)-5,6-dihydroxyhex-2-enoic acid

C9H16O6 — CID 87374112

IUPAC2-(2,3-dihydroxypropyl)-5,6-dihydroxyhex-2-enoic acid
SMILESO=C(O)C(=CCC(O)CO)CC(O)CO
InChIInChI=1S/C9H16O6/c10-4-7(12)2-1-6(9(14)15)3-8(13)5-11/h1,7-8,10-13H,2-5H2,(H,14,15)
InChIKeyWOPOUAWQQMMFRK-UHFFFAOYSA-N
MW220.22 g/mol
LogP-1.52
Rot. Bonds7

About 2-(2,3-dihydroxypropyl)-5,6-dihydroxyhex-2-enoic acid

2-(2,3-dihydroxypropyl)-5,6-dihydroxyhex-2-enoic acid (PubChem CID 87374112) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropyl)-5,6-dihydroxyhex-2-enoic acid.

Molecular Properties

Compound Name2-(2,3-dihydroxypropyl)-5,6-dihydroxyhex-2-enoic acid
PubChem CID87374112
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name2-(2,3-dihydroxypropyl)-5,6-dihydroxyhex-2-enoic acid
SMILESO=C(O)C(=CCC(O)CO)CC(O)CO
InChIInChI=1S/C9H16O6/c10-4-7(12)2-1-6(9(14)15)3-8(13)5-11/h1,7-8,10-13H,2-5H2,(H,14,15)
InChIKeyWOPOUAWQQMMFRK-UHFFFAOYSA-N
XLogP-1.52
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-1.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(2,3-dihydroxypropyl)-5,6-dihydroxyhex-2-enoic 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

3,4-dihydroxybutanoic acid;formic acid
CID 90280644
(5S)-5,6-dihydroxyhex-2-enoic acid
CID 56608082
2-(3,3-dihydroxypropylidene)butanedioic acid
CID 54200754
bis(2-oxopropanoic acid);bis(propane-1,2,3-triol)
CID 175927088
(E,2R)-5-iodo-4-methylpent-4-ene-1,2-diol
CID 11851117
(Z,2S)-5-iodo-4-methylpent-4-ene-1,2-diol
CID 11149183
(4R,6R)-4,6,7-trihydroxy-2-oxoheptanoic acid
CID 131853402
2-(3,4-dihydroxybutylideneamino)-1-phenylethanone
CID 57141172
3-aminopropane-1,2-diol;oxalic acid
CID 160945488
(Z)-2-(2-methylpropyl)pent-2-enoic acid
CID 18516543
propane-1,3-diol;propane-1,2,3-triol;tris(prop-2-enoic acid)
CID 173421705
decanedioic acid;hexakis(propane-1,2,3-triol)
CID 157296752

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropyl)-5,6-dihydroxyhex-2-enoic acid?
The IUPAC name of 2-(2,3-dihydroxypropyl)-5,6-dihydroxyhex-2-enoic acid (CID 87374112) is 2-(2,3-dihydroxypropyl)-5,6-dihydroxyhex-2-enoic acid.
What is the SMILES notation for 2-(2,3-dihydroxypropyl)-5,6-dihydroxyhex-2-enoic acid?
The canonical SMILES for 2-(2,3-dihydroxypropyl)-5,6-dihydroxyhex-2-enoic acid is O=C(O)C(=CCC(O)CO)CC(O)CO.
What is the InChIKey of 2-(2,3-dihydroxypropyl)-5,6-dihydroxyhex-2-enoic acid?
The InChIKey is WOPOUAWQQMMFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O6/c10-4-7(12)2-1-6(9(14)15)3-8(13)5-11/h1,7-8,10-13H,2-5H2,(H,14,15).
What are the key properties of 2-(2,3-dihydroxypropyl)-5,6-dihydroxyhex-2-enoic acid?
2-(2,3-dihydroxypropyl)-5,6-dihydroxyhex-2-enoic acid has a molecular weight of 220.22 g/mol, XLogP of -1.52, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropyl)-5,6-dihydroxyhex-2-enoic acid is sourced from PubChem (CID 87374112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).