tert-butyl N-[2-(2-cyclohexa-2,4-dien-1-ylethoxy)ethyl]carbamate

C15H25NO3 — CID 175839384

IUPACtert-butyl N-[2-(2-cyclohexa-2,4-dien-1-ylethoxy)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCC1C=CC=CC1
InChIInChI=1S/C15H25NO3/c1-15(2,3)19-14(17)16-10-12-18-11-9-13-7-5-4-6-8-13/h4-7,13H,8-12H2,1-3H3,(H,16,17)
InChIKeyINDBYGBINPRNPZ-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.05
Rot. Bonds6

About tert-butyl N-[2-(2-cyclohexa-2,4-dien-1-ylethoxy)ethyl]carbamate

tert-butyl N-[2-(2-cyclohexa-2,4-dien-1-ylethoxy)ethyl]carbamate (PubChem CID 175839384) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is tert-butyl N-[2-(2-cyclohexa-2,4-dien-1-ylethoxy)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-cyclohexa-2,4-dien-1-ylethoxy)ethyl]carbamate
PubChem CID175839384
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Nametert-butyl N-[2-(2-cyclohexa-2,4-dien-1-ylethoxy)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCC1C=CC=CC1
InChIInChI=1S/C15H25NO3/c1-15(2,3)19-14(17)16-10-12-18-11-9-13-7-5-4-6-8-13/h4-7,13H,8-12H2,1-3H3,(H,16,17)
InChIKeyINDBYGBINPRNPZ-UHFFFAOYSA-N
XLogP3.05
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-cyclohexa-2,4-dien-1-ylethoxy)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-cyclohexa-2,4-dien-1-ylethoxy)ethyl]carbamate (CID 175839384) is tert-butyl N-[2-(2-cyclohexa-2,4-dien-1-ylethoxy)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-cyclohexa-2,4-dien-1-ylethoxy)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-cyclohexa-2,4-dien-1-ylethoxy)ethyl]carbamate is CC(C)(C)OC(=O)NCCOCCC1C=CC=CC1.
What is the InChIKey of tert-butyl N-[2-(2-cyclohexa-2,4-dien-1-ylethoxy)ethyl]carbamate?
The InChIKey is INDBYGBINPRNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3/c1-15(2,3)19-14(17)16-10-12-18-11-9-13-7-5-4-6-8-13/h4-7,13H,8-12H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[2-(2-cyclohexa-2,4-dien-1-ylethoxy)ethyl]carbamate?
tert-butyl N-[2-(2-cyclohexa-2,4-dien-1-ylethoxy)ethyl]carbamate has a molecular weight of 267.37 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-cyclohexa-2,4-dien-1-ylethoxy)ethyl]carbamate is sourced from PubChem (CID 175839384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).