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

C24H42O7 — CID 6438192

IUPAC2-hydroxy-2-[2-[(Z)-octadec-9-enoxy]-2-oxoethyl]butanedioic acid
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-22(27)20-24(30,23(28)29)19-21(25)26/h9-10,30H,2-8,11-20H2,1H3,(H,25,26)(H,28,29)/b10-9-
InChIKeyQPXDCWRAUMXWMG-KTKRTIGZSA-N
MW442.59 g/mol
LogP5.25
Rot. Bonds21

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

2-hydroxy-2-[2-[(Z)-octadec-9-enoxy]-2-oxoethyl]butanedioic acid (PubChem CID 6438192) has the molecular formula C24H42O7 and a molecular weight of 442.59 g/mol. Its IUPAC name is 2-hydroxy-2-[2-[(Z)-octadec-9-enoxy]-2-oxoethyl]butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-[2-[(Z)-octadec-9-enoxy]-2-oxoethyl]butanedioic acid
PubChem CID6438192
Molecular FormulaC24H42O7
Molecular Weight442.59 g/mol
Exact Mass442.29
IUPAC Name2-hydroxy-2-[2-[(Z)-octadec-9-enoxy]-2-oxoethyl]butanedioic acid
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-22(27)20-24(30,23(28)29)19-21(25)26/h9-10,30H,2-8,11-20H2,1H3,(H,25,26)(H,28,29)/b10-9-
InChIKeyQPXDCWRAUMXWMG-KTKRTIGZSA-N
XLogP5.25
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 55.25
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-hydroxy-2-[2-[(Z)-octadec-9-enoxy]-2-oxoethyl]butanedioic acid?
The IUPAC name of 2-hydroxy-2-[2-[(Z)-octadec-9-enoxy]-2-oxoethyl]butanedioic acid (CID 6438192) is 2-hydroxy-2-[2-[(Z)-octadec-9-enoxy]-2-oxoethyl]butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-[2-[(Z)-octadec-9-enoxy]-2-oxoethyl]butanedioic acid?
The canonical SMILES for 2-hydroxy-2-[2-[(Z)-octadec-9-enoxy]-2-oxoethyl]butanedioic acid is CCCCCCCC/C=C\CCCCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-[2-[(Z)-octadec-9-enoxy]-2-oxoethyl]butanedioic acid?
The InChIKey is QPXDCWRAUMXWMG-KTKRTIGZSA-N. The full InChI is InChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-22(27)20-24(30,23(28)29)19-21(25)26/h9-10,30H,2-8,11-20H2,1H3,(H,25,26)(H,28,29)/b10-9-.
What are the key properties of 2-hydroxy-2-[2-[(Z)-octadec-9-enoxy]-2-oxoethyl]butanedioic acid?
2-hydroxy-2-[2-[(Z)-octadec-9-enoxy]-2-oxoethyl]butanedioic acid has a molecular weight of 442.59 g/mol, XLogP of 5.25, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[2-[(Z)-octadec-9-enoxy]-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 6438192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).