2-(2-oxo-2-propan-2-yloxyethyl)icosanoic acid

C25H48O4 — CID 21156087

IUPAC2-(2-oxo-2-propan-2-yloxyethyl)icosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(CC(=O)OC(C)C)C(=O)O
InChIInChI=1S/C25H48O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25(27)28)21-24(26)29-22(2)3/h22-23H,4-21H2,1-3H3,(H,27,28)
InChIKeyIBSMGVZOSOGWOK-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.68
Rot. Bonds21

About 2-(2-oxo-2-propan-2-yloxyethyl)icosanoic acid

2-(2-oxo-2-propan-2-yloxyethyl)icosanoic acid (PubChem CID 21156087) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is 2-(2-oxo-2-propan-2-yloxyethyl)icosanoic acid.

Molecular Properties

Compound Name2-(2-oxo-2-propan-2-yloxyethyl)icosanoic acid
PubChem CID21156087
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Name2-(2-oxo-2-propan-2-yloxyethyl)icosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(CC(=O)OC(C)C)C(=O)O
InChIInChI=1S/C25H48O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25(27)28)21-24(26)29-22(2)3/h22-23H,4-21H2,1-3H3,(H,27,28)
InChIKeyIBSMGVZOSOGWOK-UHFFFAOYSA-N
XLogP7.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-oxo-2-propan-2-yloxyethyl)icosanoic acid?
The IUPAC name of 2-(2-oxo-2-propan-2-yloxyethyl)icosanoic acid (CID 21156087) is 2-(2-oxo-2-propan-2-yloxyethyl)icosanoic acid.
What is the SMILES notation for 2-(2-oxo-2-propan-2-yloxyethyl)icosanoic acid?
The canonical SMILES for 2-(2-oxo-2-propan-2-yloxyethyl)icosanoic acid is CCCCCCCCCCCCCCCCCCC(CC(=O)OC(C)C)C(=O)O.
What is the InChIKey of 2-(2-oxo-2-propan-2-yloxyethyl)icosanoic acid?
The InChIKey is IBSMGVZOSOGWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25(27)28)21-24(26)29-22(2)3/h22-23H,4-21H2,1-3H3,(H,27,28).
What are the key properties of 2-(2-oxo-2-propan-2-yloxyethyl)icosanoic acid?
2-(2-oxo-2-propan-2-yloxyethyl)icosanoic acid has a molecular weight of 412.66 g/mol, XLogP of 7.68, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-2-propan-2-yloxyethyl)icosanoic acid is sourced from PubChem (CID 21156087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).