ethyl N-but-2-enyl-N-(2,2-dimethoxyethyl)carbamate

C11H21NO4 — CID 54206204

IUPACethyl N-but-2-enyl-N-(2,2-dimethoxyethyl)carbamate
SMILESCC=CCN(CC(OC)OC)C(=O)OCC
InChIInChI=1S/C11H21NO4/c1-5-7-8-12(11(13)16-6-2)9-10(14-3)15-4/h5,7,10H,6,8-9H2,1-4H3
InChIKeyPSQPCOVSACYBOX-UHFFFAOYSA-N
MW231.29 g/mol
LogP1.64
Rot. Bonds7

About ethyl N-but-2-enyl-N-(2,2-dimethoxyethyl)carbamate

ethyl N-but-2-enyl-N-(2,2-dimethoxyethyl)carbamate (PubChem CID 54206204) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is ethyl N-but-2-enyl-N-(2,2-dimethoxyethyl)carbamate.

Molecular Properties

Compound Nameethyl N-but-2-enyl-N-(2,2-dimethoxyethyl)carbamate
PubChem CID54206204
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Nameethyl N-but-2-enyl-N-(2,2-dimethoxyethyl)carbamate
SMILESCC=CCN(CC(OC)OC)C(=O)OCC
InChIInChI=1S/C11H21NO4/c1-5-7-8-12(11(13)16-6-2)9-10(14-3)15-4/h5,7,10H,6,8-9H2,1-4H3
InChIKeyPSQPCOVSACYBOX-UHFFFAOYSA-N
XLogP1.64
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-but-2-enyl-N-(2,2-dimethoxyethyl)carbamate?
The IUPAC name of ethyl N-but-2-enyl-N-(2,2-dimethoxyethyl)carbamate (CID 54206204) is ethyl N-but-2-enyl-N-(2,2-dimethoxyethyl)carbamate.
What is the SMILES notation for ethyl N-but-2-enyl-N-(2,2-dimethoxyethyl)carbamate?
The canonical SMILES for ethyl N-but-2-enyl-N-(2,2-dimethoxyethyl)carbamate is CC=CCN(CC(OC)OC)C(=O)OCC.
What is the InChIKey of ethyl N-but-2-enyl-N-(2,2-dimethoxyethyl)carbamate?
The InChIKey is PSQPCOVSACYBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-5-7-8-12(11(13)16-6-2)9-10(14-3)15-4/h5,7,10H,6,8-9H2,1-4H3.
What are the key properties of ethyl N-but-2-enyl-N-(2,2-dimethoxyethyl)carbamate?
ethyl N-but-2-enyl-N-(2,2-dimethoxyethyl)carbamate has a molecular weight of 231.29 g/mol, XLogP of 1.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-but-2-enyl-N-(2,2-dimethoxyethyl)carbamate is sourced from PubChem (CID 54206204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).