Butyric acid, 4-((4-hydroxybutyl)nitrosamino)-, methyl ester, acetate

HCID 57976

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Basic information

CAS: 100700-29-6
Standard SMILES: COC(=O)CCCN(CCCCOC(C)=O)N=O
InChIKey: PWJITWBMAVAXBG-UHFFFAOYSA-N
Molecular formula: C11H20N2O5
Average molar mass: 260.29 g/mol
Monoisotopic mass: 260.13722174

Names & identifiers

Preferred name: Butyric acid, 4-((4-hydroxybutyl)nitrosamino)-, methyl ester, acetate
IUPAC: methyl 4-[4-acetyloxybutyl(nitroso)amino]butanoate

Names & synonyms

100700-29-6BUTYRIC ACID, 4-((4-HYDROXYBUTYL)NITROSAMINO)-, METHYL ESTER, ACETATECmpabnMcpabn4-((4-Hydroxybutyl)nitrosamino)butyric acid methyl ester acetate (ester)methyl 4-{[4-(acetyloxy)butyl](nitroso)amino}butanoateN-(3-Methoxycarbonylpropyl)-N-(1-acetoxybutyl)nitrosamineDTXSID80143469

Database identifiers

CAS: 100700-29-6
PubChem CID: 57976
DTXSID: DTXSID80143469
Nikkaji: J77.595I

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 85.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 11
Heavy atoms: 18
Formal charge: 0
Complexity: 270

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