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

C14H25NO2 — CID 135038890

IUPACtert-butyl N-[(2E,4E)-6,6-dimethylhepta-2,4-dienyl]carbamate
SMILESCC(C)(C)/C=C/C=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO2/c1-13(2,3)10-8-7-9-11-15-12(16)17-14(4,5)6/h7-10H,11H2,1-6H3,(H,15,16)/b9-7+,10-8+
InChIKeyATGWQUCRULXHAB-FIFLTTCUSA-N
MW239.36 g/mol
LogP3.67
Rot. Bonds3

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

tert-butyl N-[(2E,4E)-6,6-dimethylhepta-2,4-dienyl]carbamate (PubChem CID 135038890) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is tert-butyl N-[(2E,4E)-6,6-dimethylhepta-2,4-dienyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2E,4E)-6,6-dimethylhepta-2,4-dienyl]carbamate
PubChem CID135038890
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Nametert-butyl N-[(2E,4E)-6,6-dimethylhepta-2,4-dienyl]carbamate
SMILESCC(C)(C)/C=C/C=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO2/c1-13(2,3)10-8-7-9-11-15-12(16)17-14(4,5)6/h7-10H,11H2,1-6H3,(H,15,16)/b9-7+,10-8+
InChIKeyATGWQUCRULXHAB-FIFLTTCUSA-N
XLogP3.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2E,4E)-6,6-dimethylhepta-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 but-3-EN-1-ylcarbamate
CID 11263760
tert-butyl N-(4-aminobut-2-en-1-yl)carbamate
CID 18947920
tert-butyl N-(4-(methylamino)but-2-en-1-yl)carbamate
CID 131243568
tert-butyl N-[(E)-4-cyclohexylidenebut-2-enyl]carbamate
CID 14395680
tert-butyl N-(4-ethenylhexa-3,5-dienyl)carbamate
CID 134857643
tert-butyl N-[(Z)-4-(methylamino)but-2-enyl]carbamate
CID 59533926
tert-butyl N-[1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-2-yl]carbamate
CID 53846051
tert-butyl N-[(E)-1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-2-yl]carbamate
CID 88710544
tert-butyl N-[(2Z,4E)-5-fluorohepta-2,4,6-trienyl]carbamate
CID 117905869
tert-butyl N-[(Z)-3-fluoropent-2-enyl]carbamate
CID 140959811
2-fluoroethyl N-[(2Z,4Z)-4-methylhexa-2,4-dienyl]carbamate
CID 143184533
tert-butyl N-[(3E)-1-amino-4-fluorohexa-3,5-dienyl]carbamate
CID 169995908

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2E,4E)-6,6-dimethylhepta-2,4-dienyl]carbamate?
The IUPAC name of tert-butyl N-[(2E,4E)-6,6-dimethylhepta-2,4-dienyl]carbamate (CID 135038890) is tert-butyl N-[(2E,4E)-6,6-dimethylhepta-2,4-dienyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2E,4E)-6,6-dimethylhepta-2,4-dienyl]carbamate?
The canonical SMILES for tert-butyl N-[(2E,4E)-6,6-dimethylhepta-2,4-dienyl]carbamate is CC(C)(C)/C=C/C=C/CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2E,4E)-6,6-dimethylhepta-2,4-dienyl]carbamate?
The InChIKey is ATGWQUCRULXHAB-FIFLTTCUSA-N. The full InChI is InChI=1S/C14H25NO2/c1-13(2,3)10-8-7-9-11-15-12(16)17-14(4,5)6/h7-10H,11H2,1-6H3,(H,15,16)/b9-7+,10-8+.
What are the key properties of tert-butyl N-[(2E,4E)-6,6-dimethylhepta-2,4-dienyl]carbamate?
tert-butyl N-[(2E,4E)-6,6-dimethylhepta-2,4-dienyl]carbamate has a molecular weight of 239.36 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2E,4E)-6,6-dimethylhepta-2,4-dienyl]carbamate is sourced from PubChem (CID 135038890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).