2-hydroxy-2-(2-octadecoxy-2-oxoethyl)butanedioic acid

C24H44O7 — CID 11612014

IUPAC2-hydroxy-2-(2-octadecoxy-2-oxoethyl)butanedioic acid
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C24H44O7/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/h30H,2-20H2,1H3,(H,25,26)(H,28,29)
InChIKeyREVZBRXEBPWDRA-UHFFFAOYSA-N
MW444.61 g/mol
LogP5.47
Rot. Bonds22

About 2-hydroxy-2-(2-octadecoxy-2-oxoethyl)butanedioic acid

2-hydroxy-2-(2-octadecoxy-2-oxoethyl)butanedioic acid (PubChem CID 11612014) has the molecular formula C24H44O7 and a molecular weight of 444.61 g/mol. Its IUPAC name is 2-hydroxy-2-(2-octadecoxy-2-oxoethyl)butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-(2-octadecoxy-2-oxoethyl)butanedioic acid
PubChem CID11612014
Molecular FormulaC24H44O7
Molecular Weight444.61 g/mol
Exact Mass444.31
IUPAC Name2-hydroxy-2-(2-octadecoxy-2-oxoethyl)butanedioic acid
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C24H44O7/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/h30H,2-20H2,1H3,(H,25,26)(H,28,29)
InChIKeyREVZBRXEBPWDRA-UHFFFAOYSA-N
XLogP5.47
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.61
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(2-octadecoxy-2-oxoethyl)butanedioic acid?
The IUPAC name of 2-hydroxy-2-(2-octadecoxy-2-oxoethyl)butanedioic acid (CID 11612014) is 2-hydroxy-2-(2-octadecoxy-2-oxoethyl)butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-(2-octadecoxy-2-oxoethyl)butanedioic acid?
The canonical SMILES for 2-hydroxy-2-(2-octadecoxy-2-oxoethyl)butanedioic acid is CCCCCCCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-(2-octadecoxy-2-oxoethyl)butanedioic acid?
The InChIKey is REVZBRXEBPWDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O7/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/h30H,2-20H2,1H3,(H,25,26)(H,28,29).
What are the key properties of 2-hydroxy-2-(2-octadecoxy-2-oxoethyl)butanedioic acid?
2-hydroxy-2-(2-octadecoxy-2-oxoethyl)butanedioic acid has a molecular weight of 444.61 g/mol, XLogP of 5.47, 22 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(2-octadecoxy-2-oxoethyl)butanedioic acid is sourced from PubChem (CID 11612014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).