(E,1R)-1-hydroxypent-2-ene-1,2,5-tricarboxylic acid

C8H10O7 — CID 24860315

IUPAC(E,1R)-1-hydroxypent-2-ene-1,2,5-tricarboxylic acid
SMILESO=C(O)CC/C=C(/C(=O)O)[C@@H](O)C(=O)O
InChIInChI=1S/C8H10O7/c9-5(10)3-1-2-4(7(12)13)6(11)8(14)15/h2,6,11H,1,3H2,(H,9,10)(H,12,13)(H,14,15)/b4-2+/t6-/m1/s1
InChIKeyQDXKDNNEMCNNFM-QMVXTRQFSA-N
MW218.16 g/mol
LogP-0.69
Rot. Bonds6

About (E,1R)-1-hydroxypent-2-ene-1,2,5-tricarboxylic acid

(E,1R)-1-hydroxypent-2-ene-1,2,5-tricarboxylic acid (PubChem CID 24860315) has the molecular formula C8H10O7 and a molecular weight of 218.16 g/mol. Its IUPAC name is (E,1R)-1-hydroxypent-2-ene-1,2,5-tricarboxylic acid.

Molecular Properties

Compound Name(E,1R)-1-hydroxypent-2-ene-1,2,5-tricarboxylic acid
PubChem CID24860315
Molecular FormulaC8H10O7
Molecular Weight218.16 g/mol
Exact Mass218.04
IUPAC Name(E,1R)-1-hydroxypent-2-ene-1,2,5-tricarboxylic acid
SMILESO=C(O)CC/C=C(/C(=O)O)[C@@H](O)C(=O)O
InChIInChI=1S/C8H10O7/c9-5(10)3-1-2-4(7(12)13)6(11)8(14)15/h2,6,11H,1,3H2,(H,9,10)(H,12,13)(H,14,15)/b4-2+/t6-/m1/s1
InChIKeyQDXKDNNEMCNNFM-QMVXTRQFSA-N
XLogP-0.69
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 ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (E,1R)-1-hydroxypent-2-ene-1,2,5-tricarboxylic acid?
The IUPAC name of (E,1R)-1-hydroxypent-2-ene-1,2,5-tricarboxylic acid (CID 24860315) is (E,1R)-1-hydroxypent-2-ene-1,2,5-tricarboxylic acid.
What is the SMILES notation for (E,1R)-1-hydroxypent-2-ene-1,2,5-tricarboxylic acid?
The canonical SMILES for (E,1R)-1-hydroxypent-2-ene-1,2,5-tricarboxylic acid is O=C(O)CC/C=C(/C(=O)O)[C@@H](O)C(=O)O.
What is the InChIKey of (E,1R)-1-hydroxypent-2-ene-1,2,5-tricarboxylic acid?
The InChIKey is QDXKDNNEMCNNFM-QMVXTRQFSA-N. The full InChI is InChI=1S/C8H10O7/c9-5(10)3-1-2-4(7(12)13)6(11)8(14)15/h2,6,11H,1,3H2,(H,9,10)(H,12,13)(H,14,15)/b4-2+/t6-/m1/s1.
What are the key properties of (E,1R)-1-hydroxypent-2-ene-1,2,5-tricarboxylic acid?
(E,1R)-1-hydroxypent-2-ene-1,2,5-tricarboxylic acid has a molecular weight of 218.16 g/mol, XLogP of -0.69, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1R)-1-hydroxypent-2-ene-1,2,5-tricarboxylic acid is sourced from PubChem (CID 24860315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).