2,3-bis(1,2-dihydroxypropyl)-4,5-dihydroxyhex-2-enoic acid

C12H22O8 — CID 87838757

IUPAC2,3-bis(1,2-dihydroxypropyl)-4,5-dihydroxyhex-2-enoic acid
SMILESCC(O)C(O)C(C(=O)O)=C(C(O)C(C)O)C(O)C(C)O
InChIInChI=1S/C12H22O8/c1-4(13)9(16)7(10(17)5(2)14)8(12(19)20)11(18)6(3)15/h4-6,9-11,13-18H,1-3H3,(H,19,20)
InChIKeyJOQTWXBLFQLXCG-UHFFFAOYSA-N
MW294.30 g/mol
LogP-2.41
Rot. Bonds7

About 2,3-bis(1,2-dihydroxypropyl)-4,5-dihydroxyhex-2-enoic acid

2,3-bis(1,2-dihydroxypropyl)-4,5-dihydroxyhex-2-enoic acid (PubChem CID 87838757) has the molecular formula C12H22O8 and a molecular weight of 294.30 g/mol. Its IUPAC name is 2,3-bis(1,2-dihydroxypropyl)-4,5-dihydroxyhex-2-enoic acid.

Molecular Properties

Compound Name2,3-bis(1,2-dihydroxypropyl)-4,5-dihydroxyhex-2-enoic acid
PubChem CID87838757
Molecular FormulaC12H22O8
Molecular Weight294.30 g/mol
Exact Mass294.13
IUPAC Name2,3-bis(1,2-dihydroxypropyl)-4,5-dihydroxyhex-2-enoic acid
SMILESCC(O)C(O)C(C(=O)O)=C(C(O)C(C)O)C(O)C(C)O
InChIInChI=1S/C12H22O8/c1-4(13)9(16)7(10(17)5(2)14)8(12(19)20)11(18)6(3)15/h4-6,9-11,13-18H,1-3H3,(H,19,20)
InChIKeyJOQTWXBLFQLXCG-UHFFFAOYSA-N
XLogP-2.41
TPSA158.68 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.30
LogP ≤ 5-2.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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 2,3-bis(1,2-dihydroxypropyl)-4,5-dihydroxyhex-2-enoic acid?
The IUPAC name of 2,3-bis(1,2-dihydroxypropyl)-4,5-dihydroxyhex-2-enoic acid (CID 87838757) is 2,3-bis(1,2-dihydroxypropyl)-4,5-dihydroxyhex-2-enoic acid.
What is the SMILES notation for 2,3-bis(1,2-dihydroxypropyl)-4,5-dihydroxyhex-2-enoic acid?
The canonical SMILES for 2,3-bis(1,2-dihydroxypropyl)-4,5-dihydroxyhex-2-enoic acid is CC(O)C(O)C(C(=O)O)=C(C(O)C(C)O)C(O)C(C)O.
What is the InChIKey of 2,3-bis(1,2-dihydroxypropyl)-4,5-dihydroxyhex-2-enoic acid?
The InChIKey is JOQTWXBLFQLXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O8/c1-4(13)9(16)7(10(17)5(2)14)8(12(19)20)11(18)6(3)15/h4-6,9-11,13-18H,1-3H3,(H,19,20).
What are the key properties of 2,3-bis(1,2-dihydroxypropyl)-4,5-dihydroxyhex-2-enoic acid?
2,3-bis(1,2-dihydroxypropyl)-4,5-dihydroxyhex-2-enoic acid has a molecular weight of 294.30 g/mol, XLogP of -2.41, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(1,2-dihydroxypropyl)-4,5-dihydroxyhex-2-enoic acid is sourced from PubChem (CID 87838757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).