2-hydroxy-3-prop-2-enylhex-5-ene-1,2,3-tricarboxylic acid

C12H16O7 — CID 54442775

IUPAC2-hydroxy-3-prop-2-enylhex-5-ene-1,2,3-tricarboxylic acid
SMILESC=CCC(CC=C)(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H16O7/c1-3-5-11(6-4-2,9(15)16)12(19,10(17)18)7-8(13)14/h3-4,19H,1-2,5-7H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyWPHUVORLFURVOG-UHFFFAOYSA-N
MW272.25 g/mol
LogP0.50
Rot. Bonds9

About 2-hydroxy-3-prop-2-enylhex-5-ene-1,2,3-tricarboxylic acid

2-hydroxy-3-prop-2-enylhex-5-ene-1,2,3-tricarboxylic acid (PubChem CID 54442775) has the molecular formula C12H16O7 and a molecular weight of 272.25 g/mol. Its IUPAC name is 2-hydroxy-3-prop-2-enylhex-5-ene-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-hydroxy-3-prop-2-enylhex-5-ene-1,2,3-tricarboxylic acid
PubChem CID54442775
Molecular FormulaC12H16O7
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Name2-hydroxy-3-prop-2-enylhex-5-ene-1,2,3-tricarboxylic acid
SMILESC=CCC(CC=C)(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H16O7/c1-3-5-11(6-4-2,9(15)16)12(19,10(17)18)7-8(13)14/h3-4,19H,1-2,5-7H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyWPHUVORLFURVOG-UHFFFAOYSA-N
XLogP0.50
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-prop-2-enylhex-5-ene-1,2,3-tricarboxylic acid?
The IUPAC name of 2-hydroxy-3-prop-2-enylhex-5-ene-1,2,3-tricarboxylic acid (CID 54442775) is 2-hydroxy-3-prop-2-enylhex-5-ene-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-hydroxy-3-prop-2-enylhex-5-ene-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-hydroxy-3-prop-2-enylhex-5-ene-1,2,3-tricarboxylic acid is C=CCC(CC=C)(C(=O)O)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-3-prop-2-enylhex-5-ene-1,2,3-tricarboxylic acid?
The InChIKey is WPHUVORLFURVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O7/c1-3-5-11(6-4-2,9(15)16)12(19,10(17)18)7-8(13)14/h3-4,19H,1-2,5-7H2,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-hydroxy-3-prop-2-enylhex-5-ene-1,2,3-tricarboxylic acid?
2-hydroxy-3-prop-2-enylhex-5-ene-1,2,3-tricarboxylic acid has a molecular weight of 272.25 g/mol, XLogP of 0.50, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-prop-2-enylhex-5-ene-1,2,3-tricarboxylic acid is sourced from PubChem (CID 54442775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).