tert-butyl N-[2-[(3Z)-hexa-1,3-dien-2-yl]oxyethyl]carbamate

C13H23NO3 — CID 126654201

IUPACtert-butyl N-[2-[(3Z)-hexa-1,3-dien-2-yl]oxyethyl]carbamate
SMILESC=C(/C=C\CC)OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO3/c1-6-7-8-11(2)16-10-9-14-12(15)17-13(3,4)5/h7-8H,2,6,9-10H2,1,3-5H3,(H,14,15)/b8-7-
InChIKeyRTHFYRIFIBBAMH-FPLPWBNLSA-N
MW241.33 g/mol
LogP3.01
Rot. Bonds6

About tert-butyl N-[2-[(3Z)-hexa-1,3-dien-2-yl]oxyethyl]carbamate

tert-butyl N-[2-[(3Z)-hexa-1,3-dien-2-yl]oxyethyl]carbamate (PubChem CID 126654201) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl N-[2-[(3Z)-hexa-1,3-dien-2-yl]oxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3Z)-hexa-1,3-dien-2-yl]oxyethyl]carbamate
PubChem CID126654201
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl N-[2-[(3Z)-hexa-1,3-dien-2-yl]oxyethyl]carbamate
SMILESC=C(/C=C\CC)OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO3/c1-6-7-8-11(2)16-10-9-14-12(15)17-13(3,4)5/h7-8H,2,6,9-10H2,1,3-5H3,(H,14,15)/b8-7-
InChIKeyRTHFYRIFIBBAMH-FPLPWBNLSA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3Z)-hexa-1,3-dien-2-yl]oxyethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3Z)-hexa-1,3-dien-2-yl]oxyethyl]carbamate (CID 126654201) is tert-butyl N-[2-[(3Z)-hexa-1,3-dien-2-yl]oxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3Z)-hexa-1,3-dien-2-yl]oxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3Z)-hexa-1,3-dien-2-yl]oxyethyl]carbamate is C=C(/C=C\CC)OCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(3Z)-hexa-1,3-dien-2-yl]oxyethyl]carbamate?
The InChIKey is RTHFYRIFIBBAMH-FPLPWBNLSA-N. The full InChI is InChI=1S/C13H23NO3/c1-6-7-8-11(2)16-10-9-14-12(15)17-13(3,4)5/h7-8H,2,6,9-10H2,1,3-5H3,(H,14,15)/b8-7-.
What are the key properties of tert-butyl N-[2-[(3Z)-hexa-1,3-dien-2-yl]oxyethyl]carbamate?
tert-butyl N-[2-[(3Z)-hexa-1,3-dien-2-yl]oxyethyl]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-[2-[(3Z)-hexa-1,3-dien-2-yl]oxyethyl]carbamate is sourced from PubChem (CID 126654201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).