2-(2-octadec-1-enoxy-2-oxoethyl)icos-4-enoic acid

C40H74O4 — CID 74935001

IUPAC2-(2-octadec-1-enoxy-2-oxoethyl)icos-4-enoic acid
SMILESCCCCCCCCCCCCCCCC=CCC(CC(=O)OC=CCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C40H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(40(42)43)37-39(41)44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,33-34,36,38H,3-30,32,35,37H2,1-2H3,(H,42,43)
InChIKeyNZWJLWCSPZNSSE-UHFFFAOYSA-N
MW619.03 g/mol
LogP13.43
Rot. Bonds35

About 2-(2-octadec-1-enoxy-2-oxoethyl)icos-4-enoic acid

2-(2-octadec-1-enoxy-2-oxoethyl)icos-4-enoic acid (PubChem CID 74935001) has the molecular formula C40H74O4 and a molecular weight of 619.03 g/mol. Its IUPAC name is 2-(2-octadec-1-enoxy-2-oxoethyl)icos-4-enoic acid.

Molecular Properties

Compound Name2-(2-octadec-1-enoxy-2-oxoethyl)icos-4-enoic acid
PubChem CID74935001
Molecular FormulaC40H74O4
Molecular Weight619.03 g/mol
Exact Mass618.56
IUPAC Name2-(2-octadec-1-enoxy-2-oxoethyl)icos-4-enoic acid
SMILESCCCCCCCCCCCCCCCC=CCC(CC(=O)OC=CCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C40H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(40(42)43)37-39(41)44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,33-34,36,38H,3-30,32,35,37H2,1-2H3,(H,42,43)
InChIKeyNZWJLWCSPZNSSE-UHFFFAOYSA-N
XLogP13.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.03
LogP ≤ 513.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(2-octadec-1-enoxy-2-oxoethyl)icos-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-(2-butoxy-2-oxoethyl)dec-4-enoic acid
CID 87830763
(E)-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-3-carboxyhenicos-5-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxoethyl]icos-4-enoic acid
CID 118316992
(2R)-2-[(E)-hexadec-2-enyl]butanedioic acid
CID 98067241
2-[(2E,9E)-hexadeca-2,9-dienyl]butanedioic acid
CID 101278130
2-pentacos-2-enylbutanedioic acid
CID 139984745
2-pentadec-2-enylbutanedioic acid
CID 54072439
CID 170844575
CID 170844575
(E)-2-[2-(2-hydroxypropoxy)-2-oxoethyl]dec-4-enoic acid
CID 101278459
2-[2-(4-methylcyclohexyl)oxy-2-oxoethyl]icos-4-enoic acid
CID 74934313
2-[(2E,12E)-hexadeca-2,12-dienyl]butanedioic acid
CID 101278133
tetracos-1-enyl (Z)-octadec-9-enoate
CID 174158582
dec-1-enyl propanoate
CID 54106013

Frequently Asked Questions

What is the IUPAC name of 2-(2-octadec-1-enoxy-2-oxoethyl)icos-4-enoic acid?
The IUPAC name of 2-(2-octadec-1-enoxy-2-oxoethyl)icos-4-enoic acid (CID 74935001) is 2-(2-octadec-1-enoxy-2-oxoethyl)icos-4-enoic acid.
What is the SMILES notation for 2-(2-octadec-1-enoxy-2-oxoethyl)icos-4-enoic acid?
The canonical SMILES for 2-(2-octadec-1-enoxy-2-oxoethyl)icos-4-enoic acid is CCCCCCCCCCCCCCCC=CCC(CC(=O)OC=CCCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-(2-octadec-1-enoxy-2-oxoethyl)icos-4-enoic acid?
The InChIKey is NZWJLWCSPZNSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(40(42)43)37-39(41)44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,33-34,36,38H,3-30,32,35,37H2,1-2H3,(H,42,43).
What are the key properties of 2-(2-octadec-1-enoxy-2-oxoethyl)icos-4-enoic acid?
2-(2-octadec-1-enoxy-2-oxoethyl)icos-4-enoic acid has a molecular weight of 619.03 g/mol, XLogP of 13.43, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-octadec-1-enoxy-2-oxoethyl)icos-4-enoic acid is sourced from PubChem (CID 74935001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).