methyl 4-(2-oxohexadecanoylamino)butanoate

C21H39NO4 — CID 11360688

IUPACmethyl 4-(2-oxohexadecanoylamino)butanoate
SMILESCCCCCCCCCCCCCCC(=O)C(=O)NCCCC(=O)OC
InChIInChI=1S/C21H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19(23)21(25)22-18-15-17-20(24)26-2/h3-18H2,1-2H3,(H,22,25)
InChIKeyZMEMTAXTEWWHOZ-UHFFFAOYSA-N
MW369.55 g/mol
LogP4.72
Rot. Bonds18

About methyl 4-(2-oxohexadecanoylamino)butanoate

methyl 4-(2-oxohexadecanoylamino)butanoate (PubChem CID 11360688) has the molecular formula C21H39NO4 and a molecular weight of 369.55 g/mol. Its IUPAC name is methyl 4-(2-oxohexadecanoylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-oxohexadecanoylamino)butanoate
PubChem CID11360688
Molecular FormulaC21H39NO4
Molecular Weight369.55 g/mol
Exact Mass369.29
IUPAC Namemethyl 4-(2-oxohexadecanoylamino)butanoate
SMILESCCCCCCCCCCCCCCC(=O)C(=O)NCCCC(=O)OC
InChIInChI=1S/C21H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19(23)21(25)22-18-15-17-20(24)26-2/h3-18H2,1-2H3,(H,22,25)
InChIKeyZMEMTAXTEWWHOZ-UHFFFAOYSA-N
XLogP4.72
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-N-tetradecyloctadecanamide
CID 87948435
2-oxo-N-(4-oxooctyl)hexadecanamide
CID 44562729
methyl 4-(tridecanoylamino)butanoate
CID 101398455
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl tetradecanoate
CID 89052795
CID 159528754
CID 159528754
methyl nonanoate;hydrochloride
CID 141151355
methyl heptanoate;dihydrochloride
CID 140971064
methanol;methyl decanoate
CID 174459243
methyl 5-(octadecanoylamino)pentanoate
CID 155660844

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-oxohexadecanoylamino)butanoate?
The IUPAC name of methyl 4-(2-oxohexadecanoylamino)butanoate (CID 11360688) is methyl 4-(2-oxohexadecanoylamino)butanoate.
What is the SMILES notation for methyl 4-(2-oxohexadecanoylamino)butanoate?
The canonical SMILES for methyl 4-(2-oxohexadecanoylamino)butanoate is CCCCCCCCCCCCCCC(=O)C(=O)NCCCC(=O)OC.
What is the InChIKey of methyl 4-(2-oxohexadecanoylamino)butanoate?
The InChIKey is ZMEMTAXTEWWHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19(23)21(25)22-18-15-17-20(24)26-2/h3-18H2,1-2H3,(H,22,25).
What are the key properties of methyl 4-(2-oxohexadecanoylamino)butanoate?
methyl 4-(2-oxohexadecanoylamino)butanoate has a molecular weight of 369.55 g/mol, XLogP of 4.72, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-oxohexadecanoylamino)butanoate is sourced from PubChem (CID 11360688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).