ethyl N-[(1E,3E)-4-ethoxybuta-1,3-dienyl]carbamate

C9H15NO3 — CID 19873306

IUPACethyl N-[(1E,3E)-4-ethoxybuta-1,3-dienyl]carbamate
SMILESCCO/C=C/C=C/NC(=O)OCC
InChIInChI=1S/C9H15NO3/c1-3-12-8-6-5-7-10-9(11)13-4-2/h5-8H,3-4H2,1-2H3,(H,10,11)/b7-5+,8-6+
InChIKeyPMHWDQIZAPBBMT-KQQUZDAGSA-N
MW185.22 g/mol
LogP1.80
Rot. Bonds5

About ethyl N-[(1E,3E)-4-ethoxybuta-1,3-dienyl]carbamate

ethyl N-[(1E,3E)-4-ethoxybuta-1,3-dienyl]carbamate (PubChem CID 19873306) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethyl N-[(1E,3E)-4-ethoxybuta-1,3-dienyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1E,3E)-4-ethoxybuta-1,3-dienyl]carbamate
PubChem CID19873306
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethyl N-[(1E,3E)-4-ethoxybuta-1,3-dienyl]carbamate
SMILESCCO/C=C/C=C/NC(=O)OCC
InChIInChI=1S/C9H15NO3/c1-3-12-8-6-5-7-10-9(11)13-4-2/h5-8H,3-4H2,1-2H3,(H,10,11)/b7-5+,8-6+
InChIKeyPMHWDQIZAPBBMT-KQQUZDAGSA-N
XLogP1.80
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethyl N-[(1E,3E)-4-ethoxybuta-1,3-dienyl]carbamate?
The IUPAC name of ethyl N-[(1E,3E)-4-ethoxybuta-1,3-dienyl]carbamate (CID 19873306) is ethyl N-[(1E,3E)-4-ethoxybuta-1,3-dienyl]carbamate.
What is the SMILES notation for ethyl N-[(1E,3E)-4-ethoxybuta-1,3-dienyl]carbamate?
The canonical SMILES for ethyl N-[(1E,3E)-4-ethoxybuta-1,3-dienyl]carbamate is CCO/C=C/C=C/NC(=O)OCC.
What is the InChIKey of ethyl N-[(1E,3E)-4-ethoxybuta-1,3-dienyl]carbamate?
The InChIKey is PMHWDQIZAPBBMT-KQQUZDAGSA-N. The full InChI is InChI=1S/C9H15NO3/c1-3-12-8-6-5-7-10-9(11)13-4-2/h5-8H,3-4H2,1-2H3,(H,10,11)/b7-5+,8-6+.
What are the key properties of ethyl N-[(1E,3E)-4-ethoxybuta-1,3-dienyl]carbamate?
ethyl N-[(1E,3E)-4-ethoxybuta-1,3-dienyl]carbamate has a molecular weight of 185.22 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1E,3E)-4-ethoxybuta-1,3-dienyl]carbamate is sourced from PubChem (CID 19873306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).