copper;2-[(Z)-octadec-9-enoyl]oxypropane-1,2,3-tricarboxylic acid

C24H40CuO8 — CID 88605984

IUPACcopper;2-[(Z)-octadec-9-enoyl]oxypropane-1,2,3-tricarboxylic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O.[Cu]
InChIInChI=1S/C24H40O8.Cu/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(29)32-24(23(30)31,18-20(25)26)19-21(27)28;/h9-10H,2-8,11-19H2,1H3,(H,25,26)(H,27,28)(H,30,31);/b10-9-;
InChIKeyBQAUHGIYIBXCRH-KVVVOXFISA-N
MW520.12 g/mol
LogP5.34
Rot. Bonds21

About copper;2-[(Z)-octadec-9-enoyl]oxypropane-1,2,3-tricarboxylic acid

copper;2-[(Z)-octadec-9-enoyl]oxypropane-1,2,3-tricarboxylic acid (PubChem CID 88605984) has the molecular formula C24H40CuO8 and a molecular weight of 520.12 g/mol. Its IUPAC name is copper;2-[(Z)-octadec-9-enoyl]oxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Namecopper;2-[(Z)-octadec-9-enoyl]oxypropane-1,2,3-tricarboxylic acid
PubChem CID88605984
Molecular FormulaC24H40CuO8
Molecular Weight520.12 g/mol
Exact Mass519.20
IUPAC Namecopper;2-[(Z)-octadec-9-enoyl]oxypropane-1,2,3-tricarboxylic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O.[Cu]
InChIInChI=1S/C24H40O8.Cu/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(29)32-24(23(30)31,18-20(25)26)19-21(27)28;/h9-10H,2-8,11-19H2,1H3,(H,25,26)(H,27,28)(H,30,31);/b10-9-;
InChIKeyBQAUHGIYIBXCRH-KVVVOXFISA-N
XLogP5.34
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.12
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of copper;2-[(Z)-octadec-9-enoyl]oxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of copper;2-[(Z)-octadec-9-enoyl]oxypropane-1,2,3-tricarboxylic acid (CID 88605984) is copper;2-[(Z)-octadec-9-enoyl]oxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for copper;2-[(Z)-octadec-9-enoyl]oxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for copper;2-[(Z)-octadec-9-enoyl]oxypropane-1,2,3-tricarboxylic acid is CCCCCCCC/C=C\CCCCCCCC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O.[Cu].
What is the InChIKey of copper;2-[(Z)-octadec-9-enoyl]oxypropane-1,2,3-tricarboxylic acid?
The InChIKey is BQAUHGIYIBXCRH-KVVVOXFISA-N. The full InChI is InChI=1S/C24H40O8.Cu/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(29)32-24(23(30)31,18-20(25)26)19-21(27)28;/h9-10H,2-8,11-19H2,1H3,(H,25,26)(H,27,28)(H,30,31);/b10-9-;.
What are the key properties of copper;2-[(Z)-octadec-9-enoyl]oxypropane-1,2,3-tricarboxylic acid?
copper;2-[(Z)-octadec-9-enoyl]oxypropane-1,2,3-tricarboxylic acid has a molecular weight of 520.12 g/mol, XLogP of 5.34, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for copper;2-[(Z)-octadec-9-enoyl]oxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 88605984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).