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

C8H13NO2 — CID 89306638

IUPACpropyl N-[(1E)-buta-1,3-dienyl]carbamate
SMILESC=C/C=C/NC(=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)/b6-5+
InChIKeyVEOXTOLBDNVANJ-AATRIKPKSA-N
MW155.20 g/mol
LogP1.82
Rot. Bonds4

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

propyl N-[(1E)-buta-1,3-dienyl]carbamate (PubChem CID 89306638) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is propyl N-[(1E)-buta-1,3-dienyl]carbamate.

Molecular Properties

Compound Namepropyl N-[(1E)-buta-1,3-dienyl]carbamate
PubChem CID89306638
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Namepropyl N-[(1E)-buta-1,3-dienyl]carbamate
SMILESC=C/C=C/NC(=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)/b6-5+
InChIKeyVEOXTOLBDNVANJ-AATRIKPKSA-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'}

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Frequently Asked Questions

What is the IUPAC name of propyl N-[(1E)-buta-1,3-dienyl]carbamate?
The IUPAC name of propyl N-[(1E)-buta-1,3-dienyl]carbamate (CID 89306638) is propyl N-[(1E)-buta-1,3-dienyl]carbamate.
What is the SMILES notation for propyl N-[(1E)-buta-1,3-dienyl]carbamate?
The canonical SMILES for propyl N-[(1E)-buta-1,3-dienyl]carbamate is C=C/C=C/NC(=O)OCCC.
What is the InChIKey of propyl N-[(1E)-buta-1,3-dienyl]carbamate?
The InChIKey is VEOXTOLBDNVANJ-AATRIKPKSA-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)/b6-5+.
What are the key properties of propyl N-[(1E)-buta-1,3-dienyl]carbamate?
propyl N-[(1E)-buta-1,3-dienyl]carbamate 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-[(1E)-buta-1,3-dienyl]carbamate is sourced from PubChem (CID 89306638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).