propyl N-buta-1,3-dienylcarbamate

C8H13NO2 — CID 140603452

IUPACpropyl N-buta-1,3-dienylcarbamate
SMILESC=CC=CNC(=O)OCCC
InChIInChI=1S/C8H13NO2/c1-3-5-6-9-8(10)11-7-4-2/h3,5-6H,1,4,7H2,2H3,(H,9,10)
InChIKeyVEOXTOLBDNVANJ-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.82
Rot. Bonds4

About propyl N-buta-1,3-dienylcarbamate

propyl N-buta-1,3-dienylcarbamate (PubChem CID 140603452) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is propyl N-buta-1,3-dienylcarbamate.

Molecular Properties

Compound Namepropyl N-buta-1,3-dienylcarbamate
PubChem CID140603452
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Namepropyl N-buta-1,3-dienylcarbamate
SMILESC=CC=CNC(=O)OCCC
InChIInChI=1S/C8H13NO2/c1-3-5-6-9-8(10)11-7-4-2/h3,5-6H,1,4,7H2,2H3,(H,9,10)
InChIKeyVEOXTOLBDNVANJ-UHFFFAOYSA-N
XLogP1.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze propyl N-buta-1,3-dienylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propyl N-buta-1,3-dienylcarbamate?
The IUPAC name of propyl N-buta-1,3-dienylcarbamate (CID 140603452) is propyl N-buta-1,3-dienylcarbamate.
What is the SMILES notation for propyl N-buta-1,3-dienylcarbamate?
The canonical SMILES for propyl N-buta-1,3-dienylcarbamate is C=CC=CNC(=O)OCCC.
What is the InChIKey of propyl N-buta-1,3-dienylcarbamate?
The InChIKey is VEOXTOLBDNVANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-3-5-6-9-8(10)11-7-4-2/h3,5-6H,1,4,7H2,2H3,(H,9,10).
What are the key properties of propyl N-buta-1,3-dienylcarbamate?
propyl N-buta-1,3-dienylcarbamate has a molecular weight of 155.20 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-buta-1,3-dienylcarbamate is sourced from PubChem (CID 140603452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).