methyl 5-[acetyl(dodecyl)amino]pentanoate

C20H39NO3 — CID 14219899

IUPACmethyl 5-[acetyl(dodecyl)amino]pentanoate
SMILESCCCCCCCCCCCCN(CCCCC(=O)OC)C(C)=O
InChIInChI=1S/C20H39NO3/c1-4-5-6-7-8-9-10-11-12-14-17-21(19(2)22)18-15-13-16-20(23)24-3/h4-18H2,1-3H3
InChIKeyYMKPHCOIFNOVBX-UHFFFAOYSA-N
MW341.54 g/mol
LogP5.10
Rot. Bonds16

About methyl 5-[acetyl(dodecyl)amino]pentanoate

methyl 5-[acetyl(dodecyl)amino]pentanoate (PubChem CID 14219899) has the molecular formula C20H39NO3 and a molecular weight of 341.54 g/mol. Its IUPAC name is methyl 5-[acetyl(dodecyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[acetyl(dodecyl)amino]pentanoate
PubChem CID14219899
Molecular FormulaC20H39NO3
Molecular Weight341.54 g/mol
Exact Mass341.29
IUPAC Namemethyl 5-[acetyl(dodecyl)amino]pentanoate
SMILESCCCCCCCCCCCCN(CCCCC(=O)OC)C(C)=O
InChIInChI=1S/C20H39NO3/c1-4-5-6-7-8-9-10-11-12-14-17-21(19(2)22)18-15-13-16-20(23)24-3/h4-18H2,1-3H3
InChIKeyYMKPHCOIFNOVBX-UHFFFAOYSA-N
XLogP5.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.54
LogP ≤ 55.10
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 heptadecanoate
CID 15609
N,N-di(icosyl)acetamide
CID 57063838
N-heptadecyl-N-tridecylacetamide
CID 172567567
methyl tetradecanoate
CID 89052795
N,N-di(pentadecyl)acetamide
CID 174726671
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754
N-butyl-N-heptylacetamide
CID 91713167
methanol;methyl decanoate
CID 174459243
methyl nonanoate;hydrochloride
CID 141151355

Frequently Asked Questions

What is the IUPAC name of methyl 5-[acetyl(dodecyl)amino]pentanoate?
The IUPAC name of methyl 5-[acetyl(dodecyl)amino]pentanoate (CID 14219899) is methyl 5-[acetyl(dodecyl)amino]pentanoate.
What is the SMILES notation for methyl 5-[acetyl(dodecyl)amino]pentanoate?
The canonical SMILES for methyl 5-[acetyl(dodecyl)amino]pentanoate is CCCCCCCCCCCCN(CCCCC(=O)OC)C(C)=O.
What is the InChIKey of methyl 5-[acetyl(dodecyl)amino]pentanoate?
The InChIKey is YMKPHCOIFNOVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO3/c1-4-5-6-7-8-9-10-11-12-14-17-21(19(2)22)18-15-13-16-20(23)24-3/h4-18H2,1-3H3.
What are the key properties of methyl 5-[acetyl(dodecyl)amino]pentanoate?
methyl 5-[acetyl(dodecyl)amino]pentanoate has a molecular weight of 341.54 g/mol, XLogP of 5.10, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[acetyl(dodecyl)amino]pentanoate is sourced from PubChem (CID 14219899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).