tert-butyl N-[(2E)-6-methylhepta-2,4-dienyl]carbamate

C13H23NO2 — CID 135038852

IUPACtert-butyl N-[(2E)-6-methylhepta-2,4-dienyl]carbamate
SMILESCC(C)C=C/C=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO2/c1-11(2)9-7-6-8-10-14-12(15)16-13(3,4)5/h6-9,11H,10H2,1-5H3,(H,14,15)/b8-6+,9-7?
InChIKeyYUUAWLCFDZLYDH-SLNLOJKFSA-N
MW225.33 g/mol
LogP3.28
Rot. Bonds4

About tert-butyl N-[(2E)-6-methylhepta-2,4-dienyl]carbamate

tert-butyl N-[(2E)-6-methylhepta-2,4-dienyl]carbamate (PubChem CID 135038852) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is tert-butyl N-[(2E)-6-methylhepta-2,4-dienyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2E)-6-methylhepta-2,4-dienyl]carbamate
PubChem CID135038852
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Nametert-butyl N-[(2E)-6-methylhepta-2,4-dienyl]carbamate
SMILESCC(C)C=C/C=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO2/c1-11(2)9-7-6-8-10-14-12(15)16-13(3,4)5/h6-9,11H,10H2,1-5H3,(H,14,15)/b8-6+,9-7?
InChIKeyYUUAWLCFDZLYDH-SLNLOJKFSA-N
XLogP3.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2E)-6-methylhepta-2,4-dienyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(E)-4-oxobut-2-enyl]carbamate
CID 131235306
tert-butyl N-penta-2,4-dienylcarbamate
CID 54438753
tert-butyl N-(3-bromoprop-2-enyl)carbamate
CID 173240519
tert-butyl N-[(E)-4-[(3-hydroxy-3-methylbutan-2-yl)amino]but-2-enyl]carbamate
CID 107253172
tert-butyl N-[(E)-4-aminobut-2-enyl]carbamate
CID 18947920
tert-butyl N-(3-trimethylsilylprop-2-enyl)carbamate
CID 85157761
tert-butyl N-[(Z)-5-aminopent-2-enyl]carbamate
CID 140618813
tert-butyl N-[4-methyl-3,3-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentyl]carbamate
CID 155196466
tert-butyl N-[3-(4-carbamoylphenyl)prop-2-enyl]carbamate
CID 169467603
tert-butyl N-[(E)-4-(1-methoxybutan-2-ylamino)but-2-enyl]carbamate
CID 107252977
tert-butyl N-[(E)-4-(oxan-4-ylmethylamino)but-2-enyl]carbamate
CID 107253288
tert-butyl N-(2-methyl-3-oxopropyl)carbamate
CID 19791000

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2E)-6-methylhepta-2,4-dienyl]carbamate?
The IUPAC name of tert-butyl N-[(2E)-6-methylhepta-2,4-dienyl]carbamate (CID 135038852) is tert-butyl N-[(2E)-6-methylhepta-2,4-dienyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2E)-6-methylhepta-2,4-dienyl]carbamate?
The canonical SMILES for tert-butyl N-[(2E)-6-methylhepta-2,4-dienyl]carbamate is CC(C)C=C/C=C/CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2E)-6-methylhepta-2,4-dienyl]carbamate?
The InChIKey is YUUAWLCFDZLYDH-SLNLOJKFSA-N. The full InChI is InChI=1S/C13H23NO2/c1-11(2)9-7-6-8-10-14-12(15)16-13(3,4)5/h6-9,11H,10H2,1-5H3,(H,14,15)/b8-6+,9-7?.
What are the key properties of tert-butyl N-[(2E)-6-methylhepta-2,4-dienyl]carbamate?
tert-butyl N-[(2E)-6-methylhepta-2,4-dienyl]carbamate has a molecular weight of 225.33 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2E)-6-methylhepta-2,4-dienyl]carbamate is sourced from PubChem (CID 135038852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).