[(E)-but-2-enyl] N,N-diethylcarbamate

C9H17NO2 — CID 6018985

IUPAC[(E)-but-2-enyl] N,N-diethylcarbamate
SMILESC/C=C/COC(=O)N(CC)CC
InChIInChI=1S/C9H17NO2/c1-4-7-8-12-9(11)10(5-2)6-3/h4,7H,5-6,8H2,1-3H3/b7-4+
InChIKeyGPQOETOSFOBIQE-QPJJXVBHSA-N
MW171.24 g/mol
LogP2.04
Rot. Bonds4

About [(E)-but-2-enyl] N,N-diethylcarbamate

[(E)-but-2-enyl] N,N-diethylcarbamate (PubChem CID 6018985) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is [(E)-but-2-enyl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[(E)-but-2-enyl] N,N-diethylcarbamate
PubChem CID6018985
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name[(E)-but-2-enyl] N,N-diethylcarbamate
SMILESC/C=C/COC(=O)N(CC)CC
InChIInChI=1S/C9H17NO2/c1-4-7-8-12-9(11)10(5-2)6-3/h4,7H,5-6,8H2,1-3H3/b7-4+
InChIKeyGPQOETOSFOBIQE-QPJJXVBHSA-N
XLogP2.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] N,N-diethylcarbamate?
The IUPAC name of [(E)-but-2-enyl] N,N-diethylcarbamate (CID 6018985) is [(E)-but-2-enyl] N,N-diethylcarbamate.
What is the SMILES notation for [(E)-but-2-enyl] N,N-diethylcarbamate?
The canonical SMILES for [(E)-but-2-enyl] N,N-diethylcarbamate is C/C=C/COC(=O)N(CC)CC.
What is the InChIKey of [(E)-but-2-enyl] N,N-diethylcarbamate?
The InChIKey is GPQOETOSFOBIQE-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-7-8-12-9(11)10(5-2)6-3/h4,7H,5-6,8H2,1-3H3/b7-4+.
What are the key properties of [(E)-but-2-enyl] N,N-diethylcarbamate?
[(E)-but-2-enyl] N,N-diethylcarbamate has a molecular weight of 171.24 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] N,N-diethylcarbamate is sourced from PubChem (CID 6018985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).