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

C9H15NO2 — CID 11789619

IUPAC[(1E)-buta-1,3-dienyl] N,N-diethylcarbamate
SMILESC=C/C=C/OC(=O)N(CC)CC
InChIInChI=1S/C9H15NO2/c1-4-7-8-12-9(11)10(5-2)6-3/h4,7-8H,1,5-6H2,2-3H3/b8-7+
InChIKeyRNUACWLTWFGBNN-BQYQJAHWSA-N
MW169.22 g/mol
LogP2.16
Rot. Bonds4

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

[(1E)-buta-1,3-dienyl] N,N-diethylcarbamate (PubChem CID 11789619) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is [(1E)-buta-1,3-dienyl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[(1E)-buta-1,3-dienyl] N,N-diethylcarbamate
PubChem CID11789619
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name[(1E)-buta-1,3-dienyl] N,N-diethylcarbamate
SMILESC=C/C=C/OC(=O)N(CC)CC
InChIInChI=1S/C9H15NO2/c1-4-7-8-12-9(11)10(5-2)6-3/h4,7-8H,1,5-6H2,2-3H3/b8-7+
InChIKeyRNUACWLTWFGBNN-BQYQJAHWSA-N
XLogP2.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1E)-buta-1,3-dienyl] N,N-diethylcarbamate?
The IUPAC name of [(1E)-buta-1,3-dienyl] N,N-diethylcarbamate (CID 11789619) is [(1E)-buta-1,3-dienyl] N,N-diethylcarbamate.
What is the SMILES notation for [(1E)-buta-1,3-dienyl] N,N-diethylcarbamate?
The canonical SMILES for [(1E)-buta-1,3-dienyl] N,N-diethylcarbamate is C=C/C=C/OC(=O)N(CC)CC.
What is the InChIKey of [(1E)-buta-1,3-dienyl] N,N-diethylcarbamate?
The InChIKey is RNUACWLTWFGBNN-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H15NO2/c1-4-7-8-12-9(11)10(5-2)6-3/h4,7-8H,1,5-6H2,2-3H3/b8-7+.
What are the key properties of [(1E)-buta-1,3-dienyl] N,N-diethylcarbamate?
[(1E)-buta-1,3-dienyl] N,N-diethylcarbamate has a molecular weight of 169.22 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-buta-1,3-dienyl] N,N-diethylcarbamate is sourced from PubChem (CID 11789619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).