tert-butyl N-[(3E,5E)-7-ethoxyhepta-3,5-dienyl]carbamate

C14H25NO3 — CID 142275217

IUPACtert-butyl N-[(3E,5E)-7-ethoxyhepta-3,5-dienyl]carbamate
SMILESCCOC/C=C/C=C/CCNC(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO3/c1-5-17-12-10-8-6-7-9-11-15-13(16)18-14(2,3)4/h6-8,10H,5,9,11-12H2,1-4H3,(H,15,16)/b7-6+,10-8+
InChIKeyXTJMXUDMCQSDHV-LQPGMRSMSA-N
MW255.36 g/mol
LogP3.05
Rot. Bonds7

About tert-butyl N-[(3E,5E)-7-ethoxyhepta-3,5-dienyl]carbamate

tert-butyl N-[(3E,5E)-7-ethoxyhepta-3,5-dienyl]carbamate (PubChem CID 142275217) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is tert-butyl N-[(3E,5E)-7-ethoxyhepta-3,5-dienyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3E,5E)-7-ethoxyhepta-3,5-dienyl]carbamate
PubChem CID142275217
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nametert-butyl N-[(3E,5E)-7-ethoxyhepta-3,5-dienyl]carbamate
SMILESCCOC/C=C/C=C/CCNC(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO3/c1-5-17-12-10-8-6-7-9-11-15-13(16)18-14(2,3)4/h6-8,10H,5,9,11-12H2,1-4H3,(H,15,16)/b7-6+,10-8+
InChIKeyXTJMXUDMCQSDHV-LQPGMRSMSA-N
XLogP3.05
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3E,5E)-7-ethoxyhepta-3,5-dienyl]carbamate?
The IUPAC name of tert-butyl N-[(3E,5E)-7-ethoxyhepta-3,5-dienyl]carbamate (CID 142275217) is tert-butyl N-[(3E,5E)-7-ethoxyhepta-3,5-dienyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3E,5E)-7-ethoxyhepta-3,5-dienyl]carbamate?
The canonical SMILES for tert-butyl N-[(3E,5E)-7-ethoxyhepta-3,5-dienyl]carbamate is CCOC/C=C/C=C/CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3E,5E)-7-ethoxyhepta-3,5-dienyl]carbamate?
The InChIKey is XTJMXUDMCQSDHV-LQPGMRSMSA-N. The full InChI is InChI=1S/C14H25NO3/c1-5-17-12-10-8-6-7-9-11-15-13(16)18-14(2,3)4/h6-8,10H,5,9,11-12H2,1-4H3,(H,15,16)/b7-6+,10-8+.
What are the key properties of tert-butyl N-[(3E,5E)-7-ethoxyhepta-3,5-dienyl]carbamate?
tert-butyl N-[(3E,5E)-7-ethoxyhepta-3,5-dienyl]carbamate has a molecular weight of 255.36 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3E,5E)-7-ethoxyhepta-3,5-dienyl]carbamate is sourced from PubChem (CID 142275217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).