tert-butyl N-[(4E,6Z)-7-methoxyhepta-4,6-dienyl]carbamate

C13H23NO3 — CID 11160831

IUPACtert-butyl N-[(4E,6Z)-7-methoxyhepta-4,6-dienyl]carbamate
SMILESCO/C=C\C=C\CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO3/c1-13(2,3)17-12(15)14-10-8-6-5-7-9-11-16-4/h5,7,9,11H,6,8,10H2,1-4H3,(H,14,15)/b7-5+,11-9-
InChIKeyZBBNBVYGHMHIQG-STRRHFTISA-N
MW241.33 g/mol
LogP3.01
Rot. Bonds6

About tert-butyl N-[(4E,6Z)-7-methoxyhepta-4,6-dienyl]carbamate

tert-butyl N-[(4E,6Z)-7-methoxyhepta-4,6-dienyl]carbamate (PubChem CID 11160831) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl N-[(4E,6Z)-7-methoxyhepta-4,6-dienyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4E,6Z)-7-methoxyhepta-4,6-dienyl]carbamate
PubChem CID11160831
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl N-[(4E,6Z)-7-methoxyhepta-4,6-dienyl]carbamate
SMILESCO/C=C\C=C\CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO3/c1-13(2,3)17-12(15)14-10-8-6-5-7-9-11-16-4/h5,7,9,11H,6,8,10H2,1-4H3,(H,14,15)/b7-5+,11-9-
InChIKeyZBBNBVYGHMHIQG-STRRHFTISA-N
XLogP3.01
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[5-oxo-5-(3-oxopropylamino)pentyl]carbamate
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tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
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ethyl (2E,4E,6E)-9-[(2-methylpropan-2-yl)oxycarbonylamino]nona-2,4,6-trienoate
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CID 87263201

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4E,6Z)-7-methoxyhepta-4,6-dienyl]carbamate?
The IUPAC name of tert-butyl N-[(4E,6Z)-7-methoxyhepta-4,6-dienyl]carbamate (CID 11160831) is tert-butyl N-[(4E,6Z)-7-methoxyhepta-4,6-dienyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4E,6Z)-7-methoxyhepta-4,6-dienyl]carbamate?
The canonical SMILES for tert-butyl N-[(4E,6Z)-7-methoxyhepta-4,6-dienyl]carbamate is CO/C=C\C=C\CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4E,6Z)-7-methoxyhepta-4,6-dienyl]carbamate?
The InChIKey is ZBBNBVYGHMHIQG-STRRHFTISA-N. The full InChI is InChI=1S/C13H23NO3/c1-13(2,3)17-12(15)14-10-8-6-5-7-9-11-16-4/h5,7,9,11H,6,8,10H2,1-4H3,(H,14,15)/b7-5+,11-9-.
What are the key properties of tert-butyl N-[(4E,6Z)-7-methoxyhepta-4,6-dienyl]carbamate?
tert-butyl N-[(4E,6Z)-7-methoxyhepta-4,6-dienyl]carbamate has a molecular weight of 241.33 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4E,6Z)-7-methoxyhepta-4,6-dienyl]carbamate is sourced from PubChem (CID 11160831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).