2-hydroxypent-4-ene-1,2,3-tricarboxylic acid

C8H10O7 — CID 15177392

IUPAC2-hydroxypent-4-ene-1,2,3-tricarboxylic acid
SMILESC=CC(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H10O7/c1-2-4(6(11)12)8(15,7(13)14)3-5(9)10/h2,4,15H,1,3H2,(H,9,10)(H,11,12)(H,13,14)
InChIKeyJONNIJAGSBUFEC-UHFFFAOYSA-N
MW218.16 g/mol
LogP-0.84
Rot. Bonds6

About 2-hydroxypent-4-ene-1,2,3-tricarboxylic acid

2-hydroxypent-4-ene-1,2,3-tricarboxylic acid (PubChem CID 15177392) has the molecular formula C8H10O7 and a molecular weight of 218.16 g/mol. Its IUPAC name is 2-hydroxypent-4-ene-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-hydroxypent-4-ene-1,2,3-tricarboxylic acid
PubChem CID15177392
Molecular FormulaC8H10O7
Molecular Weight218.16 g/mol
Exact Mass218.04
IUPAC Name2-hydroxypent-4-ene-1,2,3-tricarboxylic acid
SMILESC=CC(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H10O7/c1-2-4(6(11)12)8(15,7(13)14)3-5(9)10/h2,4,15H,1,3H2,(H,9,10)(H,11,12)(H,13,14)
InChIKeyJONNIJAGSBUFEC-UHFFFAOYSA-N
XLogP-0.84
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.16
LogP ≤ 5-0.84
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-hydroxypent-4-ene-1,2,3-tricarboxylic acid?
The IUPAC name of 2-hydroxypent-4-ene-1,2,3-tricarboxylic acid (CID 15177392) is 2-hydroxypent-4-ene-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-hydroxypent-4-ene-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-hydroxypent-4-ene-1,2,3-tricarboxylic acid is C=CC(C(=O)O)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypent-4-ene-1,2,3-tricarboxylic acid?
The InChIKey is JONNIJAGSBUFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O7/c1-2-4(6(11)12)8(15,7(13)14)3-5(9)10/h2,4,15H,1,3H2,(H,9,10)(H,11,12)(H,13,14).
What are the key properties of 2-hydroxypent-4-ene-1,2,3-tricarboxylic acid?
2-hydroxypent-4-ene-1,2,3-tricarboxylic acid has a molecular weight of 218.16 g/mol, XLogP of -0.84, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypent-4-ene-1,2,3-tricarboxylic acid is sourced from PubChem (CID 15177392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).