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

C24H40O8 — CID 88505563

IUPAC2-[(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
InChIInChI=1S/C24H40O8/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-
InChIKeyVTBGESPSASFEJN-KTKRTIGZSA-N
MW456.58 g/mol
LogP5.34
Rot. Bonds21

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

2-[(Z)-octadec-9-enoyl]oxypropane-1,2,3-tricarboxylic acid (PubChem CID 88505563) has the molecular formula C24H40O8 and a molecular weight of 456.58 g/mol. Its IUPAC name is 2-[(Z)-octadec-9-enoyl]oxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-[(Z)-octadec-9-enoyl]oxypropane-1,2,3-tricarboxylic acid
PubChem CID88505563
Molecular FormulaC24H40O8
Molecular Weight456.58 g/mol
Exact Mass456.27
IUPAC Name2-[(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
InChIInChI=1S/C24H40O8/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-
InChIKeyVTBGESPSASFEJN-KTKRTIGZSA-N
XLogP5.34
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
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 2-[(Z)-octadec-9-enoyl]oxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-[(Z)-octadec-9-enoyl]oxypropane-1,2,3-tricarboxylic acid (CID 88505563) is 2-[(Z)-octadec-9-enoyl]oxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-[(Z)-octadec-9-enoyl]oxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 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.
What is the InChIKey of 2-[(Z)-octadec-9-enoyl]oxypropane-1,2,3-tricarboxylic acid?
The InChIKey is VTBGESPSASFEJN-KTKRTIGZSA-N. The full InChI is InChI=1S/C24H40O8/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 2-[(Z)-octadec-9-enoyl]oxypropane-1,2,3-tricarboxylic acid?
2-[(Z)-octadec-9-enoyl]oxypropane-1,2,3-tricarboxylic acid has a molecular weight of 456.58 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 2-[(Z)-octadec-9-enoyl]oxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 88505563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).