2-hydroxy-2-[2-[(Z)-octadec-9-enoyl]oxy-2-oxoethyl]butanedioic acid

C24H40O8 — CID 87273808

IUPAC2-hydroxy-2-[2-[(Z)-octadec-9-enoyl]oxy-2-oxoethyl]butanedioic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C24H40O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(27)32-22(28)19-24(31,23(29)30)18-20(25)26/h9-10,31H,2-8,11-19H2,1H3,(H,25,26)(H,29,30)/b10-9-
InChIKeyDLWRJPNRKQCRME-KTKRTIGZSA-N
MW456.58 g/mol
LogP4.77
Rot. Bonds20

About 2-hydroxy-2-[2-[(Z)-octadec-9-enoyl]oxy-2-oxoethyl]butanedioic acid

2-hydroxy-2-[2-[(Z)-octadec-9-enoyl]oxy-2-oxoethyl]butanedioic acid (PubChem CID 87273808) has the molecular formula C24H40O8 and a molecular weight of 456.58 g/mol. Its IUPAC name is 2-hydroxy-2-[2-[(Z)-octadec-9-enoyl]oxy-2-oxoethyl]butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-[2-[(Z)-octadec-9-enoyl]oxy-2-oxoethyl]butanedioic acid
PubChem CID87273808
Molecular FormulaC24H40O8
Molecular Weight456.58 g/mol
Exact Mass456.27
IUPAC Name2-hydroxy-2-[2-[(Z)-octadec-9-enoyl]oxy-2-oxoethyl]butanedioic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C24H40O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(27)32-22(28)19-24(31,23(29)30)18-20(25)26/h9-10,31H,2-8,11-19H2,1H3,(H,25,26)(H,29,30)/b10-9-
InChIKeyDLWRJPNRKQCRME-KTKRTIGZSA-N
XLogP4.77
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-[(Z)-octadec-9-enoyl]oxy-2-oxoethyl]butanedioic acid?
The IUPAC name of 2-hydroxy-2-[2-[(Z)-octadec-9-enoyl]oxy-2-oxoethyl]butanedioic acid (CID 87273808) is 2-hydroxy-2-[2-[(Z)-octadec-9-enoyl]oxy-2-oxoethyl]butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-[2-[(Z)-octadec-9-enoyl]oxy-2-oxoethyl]butanedioic acid?
The canonical SMILES for 2-hydroxy-2-[2-[(Z)-octadec-9-enoyl]oxy-2-oxoethyl]butanedioic acid is CCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-[2-[(Z)-octadec-9-enoyl]oxy-2-oxoethyl]butanedioic acid?
The InChIKey is DLWRJPNRKQCRME-KTKRTIGZSA-N. The full InChI is InChI=1S/C24H40O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(27)32-22(28)19-24(31,23(29)30)18-20(25)26/h9-10,31H,2-8,11-19H2,1H3,(H,25,26)(H,29,30)/b10-9-.
What are the key properties of 2-hydroxy-2-[2-[(Z)-octadec-9-enoyl]oxy-2-oxoethyl]butanedioic acid?
2-hydroxy-2-[2-[(Z)-octadec-9-enoyl]oxy-2-oxoethyl]butanedioic acid has a molecular weight of 456.58 g/mol, XLogP of 4.77, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[2-[(Z)-octadec-9-enoyl]oxy-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 87273808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).