Carbamic acid, 2-propynyl-, 2-(hydroxymethyl)-2,4-dimethylpentyl ester, carbamate (ester)

HCID 212922

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Basic information

CAS: 25385-11-9
Standard SMILES: C#CCNC(=O)OCC(C)(CNC(=O)O)CC(C)C
InChIKey: HXTFJGSIQKHAAU-UHFFFAOYSA-N
Molecular formula: C13H22N2O4
Average molar mass: 270.32 g/mol
Monoisotopic mass: 270.15795719

Names & identifiers

Preferred name: Carbamic acid, 2-propynyl-, 2-(hydroxymethyl)-2,4-dimethylpentyl ester, carbamate (ester)
IUPAC: [2,4-dimethyl-2-(prop-2-ynylcarbamoyloxymethyl)pentyl]carbamic acid

Names & synonyms

BRN 305516025385-11-92-Propynylcarbamic acid 2-(hydroxymethyl)-2,4-dimethylpentyl ester carbamate (ester)Carbamic acid, 2-propynyl-, 2-(hydroxymethyl)-2,4-dimethylpentyl ester, carbamate (ester)RefChem:332274DTXSID70948243[2-({Hydroxy[(prop-2-yn-1-yl)imino]methoxy}methyl)-2,4-dimethylpentyl]carbamic acid

Database identifiers

CAS: 25385-11-9
PubChem CID: 212922
DTXSID: DTXSID70948243

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 87.7 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
Rotatable bonds: 8
Heavy atoms: 19
Formal charge: 0
Complexity: 359

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