tert-butyl N-(4-ethenylhexa-3,5-dienyl)carbamate

C13H21NO2 — CID 134857643

IUPACtert-butyl N-(4-ethenylhexa-3,5-dienyl)carbamate
SMILESC=CC(C=C)=CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO2/c1-6-11(7-2)9-8-10-14-12(15)16-13(3,4)5/h6-7,9H,1-2,8,10H2,3-5H3,(H,14,15)
InChIKeyNYDGNLQCBGNSMO-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.20
Rot. Bonds5

About tert-butyl N-(4-ethenylhexa-3,5-dienyl)carbamate

tert-butyl N-(4-ethenylhexa-3,5-dienyl)carbamate (PubChem CID 134857643) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is tert-butyl N-(4-ethenylhexa-3,5-dienyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-ethenylhexa-3,5-dienyl)carbamate
PubChem CID134857643
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nametert-butyl N-(4-ethenylhexa-3,5-dienyl)carbamate
SMILESC=CC(C=C)=CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO2/c1-6-11(7-2)9-8-10-14-12(15)16-13(3,4)5/h6-7,9H,1-2,8,10H2,3-5H3,(H,14,15)
InChIKeyNYDGNLQCBGNSMO-UHFFFAOYSA-N
XLogP3.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-ethenylhexa-3,5-dienyl)carbamate?
The IUPAC name of tert-butyl N-(4-ethenylhexa-3,5-dienyl)carbamate (CID 134857643) is tert-butyl N-(4-ethenylhexa-3,5-dienyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-ethenylhexa-3,5-dienyl)carbamate?
The canonical SMILES for tert-butyl N-(4-ethenylhexa-3,5-dienyl)carbamate is C=CC(C=C)=CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(4-ethenylhexa-3,5-dienyl)carbamate?
The InChIKey is NYDGNLQCBGNSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-6-11(7-2)9-8-10-14-12(15)16-13(3,4)5/h6-7,9H,1-2,8,10H2,3-5H3,(H,14,15).
What are the key properties of tert-butyl N-(4-ethenylhexa-3,5-dienyl)carbamate?
tert-butyl N-(4-ethenylhexa-3,5-dienyl)carbamate has a molecular weight of 223.32 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-ethenylhexa-3,5-dienyl)carbamate is sourced from PubChem (CID 134857643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).