ethyl N-[(1E)-buta-1,3-dienyl]carbamate

C7H11NO2 — CID 5463367

IUPACethyl N-[(1E)-buta-1,3-dienyl]carbamate
SMILESC=C/C=C/NC(=O)OCC
InChIInChI=1S/C7H11NO2/c1-3-5-6-8-7(9)10-4-2/h3,5-6H,1,4H2,2H3,(H,8,9)/b6-5+
InChIKeyXETZLCYONPVAHN-AATRIKPKSA-N
MW141.17 g/mol
LogP1.43
Rot. Bonds3

About ethyl N-[(1E)-buta-1,3-dienyl]carbamate

ethyl N-[(1E)-buta-1,3-dienyl]carbamate (PubChem CID 5463367) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is ethyl N-[(1E)-buta-1,3-dienyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1E)-buta-1,3-dienyl]carbamate
PubChem CID5463367
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Nameethyl N-[(1E)-buta-1,3-dienyl]carbamate
SMILESC=C/C=C/NC(=O)OCC
InChIInChI=1S/C7H11NO2/c1-3-5-6-8-7(9)10-4-2/h3,5-6H,1,4H2,2H3,(H,8,9)/b6-5+
InChIKeyXETZLCYONPVAHN-AATRIKPKSA-N
XLogP1.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1E)-buta-1,3-dienyl]carbamate?
The IUPAC name of ethyl N-[(1E)-buta-1,3-dienyl]carbamate (CID 5463367) is ethyl N-[(1E)-buta-1,3-dienyl]carbamate.
What is the SMILES notation for ethyl N-[(1E)-buta-1,3-dienyl]carbamate?
The canonical SMILES for ethyl N-[(1E)-buta-1,3-dienyl]carbamate is C=C/C=C/NC(=O)OCC.
What is the InChIKey of ethyl N-[(1E)-buta-1,3-dienyl]carbamate?
The InChIKey is XETZLCYONPVAHN-AATRIKPKSA-N. The full InChI is InChI=1S/C7H11NO2/c1-3-5-6-8-7(9)10-4-2/h3,5-6H,1,4H2,2H3,(H,8,9)/b6-5+.
What are the key properties of ethyl N-[(1E)-buta-1,3-dienyl]carbamate?
ethyl N-[(1E)-buta-1,3-dienyl]carbamate has a molecular weight of 141.17 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1E)-buta-1,3-dienyl]carbamate is sourced from PubChem (CID 5463367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).