methyl N-[(2E,4E)-5-phenylpenta-2,4-dienyl]carbamate

C13H15NO2 — CID 101141882

IUPACmethyl N-[(2E,4E)-5-phenylpenta-2,4-dienyl]carbamate
SMILESCOC(=O)NC/C=C/C=C/c1ccccc1
InChIInChI=1S/C13H15NO2/c1-16-13(15)14-11-7-3-6-10-12-8-4-2-5-9-12/h2-10H,11H2,1H3,(H,14,15)/b7-3+,10-6+
InChIKeyUACPLRAGSOEOAH-ASVGJQBISA-N
MW217.27 g/mol
LogP2.61
Rot. Bonds4

About methyl N-[(2E,4E)-5-phenylpenta-2,4-dienyl]carbamate

methyl N-[(2E,4E)-5-phenylpenta-2,4-dienyl]carbamate (PubChem CID 101141882) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is methyl N-[(2E,4E)-5-phenylpenta-2,4-dienyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2E,4E)-5-phenylpenta-2,4-dienyl]carbamate
PubChem CID101141882
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Namemethyl N-[(2E,4E)-5-phenylpenta-2,4-dienyl]carbamate
SMILESCOC(=O)NC/C=C/C=C/c1ccccc1
InChIInChI=1S/C13H15NO2/c1-16-13(15)14-11-7-3-6-10-12-8-4-2-5-9-12/h2-10H,11H2,1H3,(H,14,15)/b7-3+,10-6+
InChIKeyUACPLRAGSOEOAH-ASVGJQBISA-N
XLogP2.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.61
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 methyl N-[(2E,4E)-5-phenylpenta-2,4-dienyl]carbamate?
The IUPAC name of methyl N-[(2E,4E)-5-phenylpenta-2,4-dienyl]carbamate (CID 101141882) is methyl N-[(2E,4E)-5-phenylpenta-2,4-dienyl]carbamate.
What is the SMILES notation for methyl N-[(2E,4E)-5-phenylpenta-2,4-dienyl]carbamate?
The canonical SMILES for methyl N-[(2E,4E)-5-phenylpenta-2,4-dienyl]carbamate is COC(=O)NC/C=C/C=C/c1ccccc1.
What is the InChIKey of methyl N-[(2E,4E)-5-phenylpenta-2,4-dienyl]carbamate?
The InChIKey is UACPLRAGSOEOAH-ASVGJQBISA-N. The full InChI is InChI=1S/C13H15NO2/c1-16-13(15)14-11-7-3-6-10-12-8-4-2-5-9-12/h2-10H,11H2,1H3,(H,14,15)/b7-3+,10-6+.
What are the key properties of methyl N-[(2E,4E)-5-phenylpenta-2,4-dienyl]carbamate?
methyl N-[(2E,4E)-5-phenylpenta-2,4-dienyl]carbamate has a molecular weight of 217.27 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2E,4E)-5-phenylpenta-2,4-dienyl]carbamate is sourced from PubChem (CID 101141882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).