2,3-bis(prop-2-enyl)hex-5-ene-1,2,3-tricarboxylic acid

C15H20O6 — CID 23197545

IUPAC2,3-bis(prop-2-enyl)hex-5-ene-1,2,3-tricarboxylic acid
SMILESC=CCC(CC=C)(C(=O)O)C(CC=C)(CC(=O)O)C(=O)O
InChIInChI=1S/C15H20O6/c1-4-7-14(8-5-2,12(18)19)15(9-6-3,13(20)21)10-11(16)17/h4-6H,1-3,7-10H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyKYORXHRKEQILFM-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.33
Rot. Bonds11

About 2,3-bis(prop-2-enyl)hex-5-ene-1,2,3-tricarboxylic acid

2,3-bis(prop-2-enyl)hex-5-ene-1,2,3-tricarboxylic acid (PubChem CID 23197545) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2,3-bis(prop-2-enyl)hex-5-ene-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2,3-bis(prop-2-enyl)hex-5-ene-1,2,3-tricarboxylic acid
PubChem CID23197545
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name2,3-bis(prop-2-enyl)hex-5-ene-1,2,3-tricarboxylic acid
SMILESC=CCC(CC=C)(C(=O)O)C(CC=C)(CC(=O)O)C(=O)O
InChIInChI=1S/C15H20O6/c1-4-7-14(8-5-2,12(18)19)15(9-6-3,13(20)21)10-11(16)17/h4-6H,1-3,7-10H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyKYORXHRKEQILFM-UHFFFAOYSA-N
XLogP2.33
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2,3-bis(prop-2-enyl)hex-5-ene-1,2,3-tricarboxylic acid?
The IUPAC name of 2,3-bis(prop-2-enyl)hex-5-ene-1,2,3-tricarboxylic acid (CID 23197545) is 2,3-bis(prop-2-enyl)hex-5-ene-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2,3-bis(prop-2-enyl)hex-5-ene-1,2,3-tricarboxylic acid?
The canonical SMILES for 2,3-bis(prop-2-enyl)hex-5-ene-1,2,3-tricarboxylic acid is C=CCC(CC=C)(C(=O)O)C(CC=C)(CC(=O)O)C(=O)O.
What is the InChIKey of 2,3-bis(prop-2-enyl)hex-5-ene-1,2,3-tricarboxylic acid?
The InChIKey is KYORXHRKEQILFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-4-7-14(8-5-2,12(18)19)15(9-6-3,13(20)21)10-11(16)17/h4-6H,1-3,7-10H2,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 2,3-bis(prop-2-enyl)hex-5-ene-1,2,3-tricarboxylic acid?
2,3-bis(prop-2-enyl)hex-5-ene-1,2,3-tricarboxylic acid has a molecular weight of 296.32 g/mol, XLogP of 2.33, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(prop-2-enyl)hex-5-ene-1,2,3-tricarboxylic acid is sourced from PubChem (CID 23197545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).