methyl 6-oxoicosanoate

C21H40O3 — CID 57100590

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

About methyl 6-oxoicosanoate

methyl 6-oxoicosanoate (PubChem CID 57100590) has the molecular formula C21H40O3 and a molecular weight of 340.55 g/mol. Its IUPAC name is methyl 6-oxoicosanoate.

Molecular Properties

Compound Namemethyl 6-oxoicosanoate
PubChem CID57100590
Molecular FormulaC21H40O3
Molecular Weight340.55 g/mol
Exact Mass340.30
IUPAC Namemethyl 6-oxoicosanoate
SMILESCCCCCCCCCCCCCCC(=O)CCCCC(=O)OC
InChIInChI=1S/C21H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)18-15-16-19-21(23)24-2/h3-19H2,1-2H3
InChIKeyJKGMOMVXTPGTEA-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'}

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Related Compounds

methyl 8-oxotridecanoate
CID 14454473
methyl 7-oxoicosanoate
CID 86186885
methyl 6-oxoundecanoate
CID 12920411
methyl heptanoate
CID 7826
methyl tetradecanoate
CID 89052795
methyl octadecanoate;methyl octanoate
CID 157178883
methyl heptadecanoate
CID 15609
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754
methanol;methyl decanoate
CID 174459243
methyl nonanoate;hydrochloride
CID 141151355
dimethyl 9-oxooctadecanedioate
CID 544455

Frequently Asked Questions

What is the IUPAC name of methyl 6-oxoicosanoate?
The IUPAC name of methyl 6-oxoicosanoate (CID 57100590) is methyl 6-oxoicosanoate.
What is the SMILES notation for methyl 6-oxoicosanoate?
The canonical SMILES for methyl 6-oxoicosanoate is CCCCCCCCCCCCCCC(=O)CCCCC(=O)OC.
What is the InChIKey of methyl 6-oxoicosanoate?
The InChIKey is JKGMOMVXTPGTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)18-15-16-19-21(23)24-2/h3-19H2,1-2H3.
What are the key properties of methyl 6-oxoicosanoate?
methyl 6-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 6-oxoicosanoate is sourced from PubChem (CID 57100590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).