(E)-hex-4-ene-1,2,6-tricarboxylic acid

C9H12O6 — CID 19864714

IUPAC(E)-hex-4-ene-1,2,6-tricarboxylic acid
SMILESO=C(O)C/C=C/CC(CC(=O)O)C(=O)O
InChIInChI=1S/C9H12O6/c10-7(11)4-2-1-3-6(9(14)15)5-8(12)13/h1-2,6H,3-5H2,(H,10,11)(H,12,13)(H,14,15)/b2-1+
InChIKeyWJXRTLZZPDBRCL-OWOJBTEDSA-N
MW216.19 g/mol
LogP0.58
Rot. Bonds7

About (E)-hex-4-ene-1,2,6-tricarboxylic acid

(E)-hex-4-ene-1,2,6-tricarboxylic acid (PubChem CID 19864714) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is (E)-hex-4-ene-1,2,6-tricarboxylic acid.

Molecular Properties

Compound Name(E)-hex-4-ene-1,2,6-tricarboxylic acid
PubChem CID19864714
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Name(E)-hex-4-ene-1,2,6-tricarboxylic acid
SMILESO=C(O)C/C=C/CC(CC(=O)O)C(=O)O
InChIInChI=1S/C9H12O6/c10-7(11)4-2-1-3-6(9(14)15)5-8(12)13/h1-2,6H,3-5H2,(H,10,11)(H,12,13)(H,14,15)/b2-1+
InChIKeyWJXRTLZZPDBRCL-OWOJBTEDSA-N
XLogP0.58
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;2-hexa-2,5-dienylbutanedioic acid
CID 175554950
(2R)-2-[(E)-hexadec-2-enyl]butanedioic acid
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2-[(2E,9E)-hexadeca-2,9-dienyl]butanedioic acid
CID 101278130
2-[(2E,12E)-hexadeca-2,12-dienyl]butanedioic acid
CID 101278133
2-pentadec-2-enylbutanedioic acid
CID 54072439
2-pentacos-2-enylbutanedioic acid
CID 139984745
2-[(2E,12E)-tetradeca-2,12-dienyl]butanedioic acid
CID 101278112
CID 170844575
CID 170844575
hydroperoxyethene;2-(3-hydroperoxyprop-2-enyl)butanedioic acid
CID 91279772
methane;2-prop-2-enylbutanedioic acid;hydrofluoride
CID 174751043
trisodium;hydride;propane-1,2,3-tricarboxylic acid
CID 173014092
2-[(2E,4E)-undeca-2,4-dienyl]butanedioic acid
CID 101278080

Frequently Asked Questions

What is the IUPAC name of (E)-hex-4-ene-1,2,6-tricarboxylic acid?
The IUPAC name of (E)-hex-4-ene-1,2,6-tricarboxylic acid (CID 19864714) is (E)-hex-4-ene-1,2,6-tricarboxylic acid.
What is the SMILES notation for (E)-hex-4-ene-1,2,6-tricarboxylic acid?
The canonical SMILES for (E)-hex-4-ene-1,2,6-tricarboxylic acid is O=C(O)C/C=C/CC(CC(=O)O)C(=O)O.
What is the InChIKey of (E)-hex-4-ene-1,2,6-tricarboxylic acid?
The InChIKey is WJXRTLZZPDBRCL-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H12O6/c10-7(11)4-2-1-3-6(9(14)15)5-8(12)13/h1-2,6H,3-5H2,(H,10,11)(H,12,13)(H,14,15)/b2-1+.
What are the key properties of (E)-hex-4-ene-1,2,6-tricarboxylic acid?
(E)-hex-4-ene-1,2,6-tricarboxylic acid has a molecular weight of 216.19 g/mol, XLogP of 0.58, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-hex-4-ene-1,2,6-tricarboxylic acid is sourced from PubChem (CID 19864714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).