methyl 7-oxoicosanoate

C21H40O3 — CID 86186885

IUPACmethyl 7-oxoicosanoate
SMILESCCCCCCCCCCCCCC(=O)CCCCCC(=O)OC
InChIInChI=1S/C21H40O3/c1-3-4-5-6-7-8-9-10-11-12-14-17-20(22)18-15-13-16-19-21(23)24-2/h3-19H2,1-2H3
InChIKeyJZNBLJIXUHSYPB-UHFFFAOYSA-N
MW340.55 g/mol
LogP6.38
Rot. Bonds18

About methyl 7-oxoicosanoate

methyl 7-oxoicosanoate (PubChem CID 86186885) has the molecular formula C21H40O3 and a molecular weight of 340.55 g/mol. Its IUPAC name is methyl 7-oxoicosanoate.

Molecular Properties

Compound Namemethyl 7-oxoicosanoate
PubChem CID86186885
Molecular FormulaC21H40O3
Molecular Weight340.55 g/mol
Exact Mass340.30
IUPAC Namemethyl 7-oxoicosanoate
SMILESCCCCCCCCCCCCCC(=O)CCCCCC(=O)OC
InChIInChI=1S/C21H40O3/c1-3-4-5-6-7-8-9-10-11-12-14-17-20(22)18-15-13-16-19-21(23)24-2/h3-19H2,1-2H3
InChIKeyJZNBLJIXUHSYPB-UHFFFAOYSA-N
XLogP6.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 7-oxoicosanoate 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

methyl 8-oxotridecanoate
CID 14454473
methyl 6-oxoicosanoate
CID 57100590
methyl 6-oxoundecanoate
CID 12920411
methyl octadecanoate;methyl octanoate
CID 157178883
methyl heptanoate
CID 7826
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl nonanoate;hydrochloride
CID 141151355
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754
methanol;methyl decanoate
CID 174459243
dimethyl 9-oxooctadecanedioate
CID 544455

Frequently Asked Questions

What is the IUPAC name of methyl 7-oxoicosanoate?
The IUPAC name of methyl 7-oxoicosanoate (CID 86186885) is methyl 7-oxoicosanoate.
What is the SMILES notation for methyl 7-oxoicosanoate?
The canonical SMILES for methyl 7-oxoicosanoate is CCCCCCCCCCCCCC(=O)CCCCCC(=O)OC.
What is the InChIKey of methyl 7-oxoicosanoate?
The InChIKey is JZNBLJIXUHSYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O3/c1-3-4-5-6-7-8-9-10-11-12-14-17-20(22)18-15-13-16-19-21(23)24-2/h3-19H2,1-2H3.
What are the key properties of methyl 7-oxoicosanoate?
methyl 7-oxoicosanoate has a molecular weight of 340.55 g/mol, XLogP of 6.38, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-oxoicosanoate is sourced from PubChem (CID 86186885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).