tert-butyl N-ethyl-N-[(3E)-hexa-3,5-dien-3-yl]carbamate

C13H23NO2 — CID 166892757

IUPACtert-butyl N-ethyl-N-[(3E)-hexa-3,5-dien-3-yl]carbamate
SMILESC=C/C=C(\CC)N(CC)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO2/c1-7-10-11(8-2)14(9-3)12(15)16-13(4,5)6/h7,10H,1,8-9H2,2-6H3/b11-10+
InChIKeyBWXVEOIZBLQANC-ZHACJKMWSA-N
MW225.33 g/mol
LogP3.72
Rot. Bonds4

About tert-butyl N-ethyl-N-[(3E)-hexa-3,5-dien-3-yl]carbamate

tert-butyl N-ethyl-N-[(3E)-hexa-3,5-dien-3-yl]carbamate (PubChem CID 166892757) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[(3E)-hexa-3,5-dien-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[(3E)-hexa-3,5-dien-3-yl]carbamate
PubChem CID166892757
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Nametert-butyl N-ethyl-N-[(3E)-hexa-3,5-dien-3-yl]carbamate
SMILESC=C/C=C(\CC)N(CC)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO2/c1-7-10-11(8-2)14(9-3)12(15)16-13(4,5)6/h7,10H,1,8-9H2,2-6H3/b11-10+
InChIKeyBWXVEOIZBLQANC-ZHACJKMWSA-N
XLogP3.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[(3E)-hexa-3,5-dien-3-yl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[(3E)-hexa-3,5-dien-3-yl]carbamate (CID 166892757) is tert-butyl N-ethyl-N-[(3E)-hexa-3,5-dien-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[(3E)-hexa-3,5-dien-3-yl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[(3E)-hexa-3,5-dien-3-yl]carbamate is C=C/C=C(\CC)N(CC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethyl-N-[(3E)-hexa-3,5-dien-3-yl]carbamate?
The InChIKey is BWXVEOIZBLQANC-ZHACJKMWSA-N. The full InChI is InChI=1S/C13H23NO2/c1-7-10-11(8-2)14(9-3)12(15)16-13(4,5)6/h7,10H,1,8-9H2,2-6H3/b11-10+.
What are the key properties of tert-butyl N-ethyl-N-[(3E)-hexa-3,5-dien-3-yl]carbamate?
tert-butyl N-ethyl-N-[(3E)-hexa-3,5-dien-3-yl]carbamate has a molecular weight of 225.33 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[(3E)-hexa-3,5-dien-3-yl]carbamate is sourced from PubChem (CID 166892757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).