2-(1,2-dihydroxypropyl)-4,5-dihydroxyhex-2-enoic acid

C9H16O6 — CID 91354830

IUPAC2-(1,2-dihydroxypropyl)-4,5-dihydroxyhex-2-enoic acid
SMILESCC(O)C(O)C=C(C(=O)O)C(O)C(C)O
InChIInChI=1S/C9H16O6/c1-4(10)7(12)3-6(9(14)15)8(13)5(2)11/h3-5,7-8,10-13H,1-2H3,(H,14,15)
InChIKeyZPRVXOCBSWKRGX-UHFFFAOYSA-N
MW220.22 g/mol
LogP-1.52
Rot. Bonds5

About 2-(1,2-dihydroxypropyl)-4,5-dihydroxyhex-2-enoic acid

2-(1,2-dihydroxypropyl)-4,5-dihydroxyhex-2-enoic acid (PubChem CID 91354830) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is 2-(1,2-dihydroxypropyl)-4,5-dihydroxyhex-2-enoic acid.

Molecular Properties

Compound Name2-(1,2-dihydroxypropyl)-4,5-dihydroxyhex-2-enoic acid
PubChem CID91354830
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name2-(1,2-dihydroxypropyl)-4,5-dihydroxyhex-2-enoic acid
SMILESCC(O)C(O)C=C(C(=O)O)C(O)C(C)O
InChIInChI=1S/C9H16O6/c1-4(10)7(12)3-6(9(14)15)8(13)5(2)11/h3-5,7-8,10-13H,1-2H3,(H,14,15)
InChIKeyZPRVXOCBSWKRGX-UHFFFAOYSA-N
XLogP-1.52
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroxypropyl)-4,5-dihydroxyhex-2-enoic acid?
The IUPAC name of 2-(1,2-dihydroxypropyl)-4,5-dihydroxyhex-2-enoic acid (CID 91354830) is 2-(1,2-dihydroxypropyl)-4,5-dihydroxyhex-2-enoic acid.
What is the SMILES notation for 2-(1,2-dihydroxypropyl)-4,5-dihydroxyhex-2-enoic acid?
The canonical SMILES for 2-(1,2-dihydroxypropyl)-4,5-dihydroxyhex-2-enoic acid is CC(O)C(O)C=C(C(=O)O)C(O)C(C)O.
What is the InChIKey of 2-(1,2-dihydroxypropyl)-4,5-dihydroxyhex-2-enoic acid?
The InChIKey is ZPRVXOCBSWKRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O6/c1-4(10)7(12)3-6(9(14)15)8(13)5(2)11/h3-5,7-8,10-13H,1-2H3,(H,14,15).
What are the key properties of 2-(1,2-dihydroxypropyl)-4,5-dihydroxyhex-2-enoic acid?
2-(1,2-dihydroxypropyl)-4,5-dihydroxyhex-2-enoic acid has a molecular weight of 220.22 g/mol, XLogP of -1.52, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydroxypropyl)-4,5-dihydroxyhex-2-enoic acid is sourced from PubChem (CID 91354830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).