tert-butyl N-[(2R,3E,4Z)-3-ethylidenehepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate

C22H37NO3 — CID 88931717

IUPACtert-butyl N-[(2R,3E,4Z)-3-ethylidenehepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate
SMILESC=C/C=C\C(=C/C)[C@@H](C)N(CC(CC)OCC(=C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H37NO3/c1-10-13-14-19(11-2)18(6)23(21(24)26-22(7,8)9)15-20(12-3)25-16-17(4)5/h10-11,13-14,18,20H,1,4,12,15-16H2,2-3,5-9H3/b14-13-,19-11+/t18-,20?/m1/s1
InChIKeyJTDGVPJHOZRLNR-LNMZUBPGSA-N
MW363.54 g/mol
LogP5.67
Rot. Bonds10

About tert-butyl N-[(2R,3E,4Z)-3-ethylidenehepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate

tert-butyl N-[(2R,3E,4Z)-3-ethylidenehepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate (PubChem CID 88931717) has the molecular formula C22H37NO3 and a molecular weight of 363.54 g/mol. Its IUPAC name is tert-butyl N-[(2R,3E,4Z)-3-ethylidenehepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3E,4Z)-3-ethylidenehepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate
PubChem CID88931717
Molecular FormulaC22H37NO3
Molecular Weight363.54 g/mol
Exact Mass363.28
IUPAC Nametert-butyl N-[(2R,3E,4Z)-3-ethylidenehepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate
SMILESC=C/C=C\C(=C/C)[C@@H](C)N(CC(CC)OCC(=C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H37NO3/c1-10-13-14-19(11-2)18(6)23(21(24)26-22(7,8)9)15-20(12-3)25-16-17(4)5/h10-11,13-14,18,20H,1,4,12,15-16H2,2-3,5-9H3/b14-13-,19-11+/t18-,20?/m1/s1
InChIKeyJTDGVPJHOZRLNR-LNMZUBPGSA-N
XLogP5.67
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.54
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[(2R,3E,4Z)-3-ethylidenehepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3E,4Z)-3-ethylidenehepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate (CID 88931717) is tert-butyl N-[(2R,3E,4Z)-3-ethylidenehepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3E,4Z)-3-ethylidenehepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3E,4Z)-3-ethylidenehepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate is C=C/C=C\C(=C/C)[C@@H](C)N(CC(CC)OCC(=C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R,3E,4Z)-3-ethylidenehepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate?
The InChIKey is JTDGVPJHOZRLNR-LNMZUBPGSA-N. The full InChI is InChI=1S/C22H37NO3/c1-10-13-14-19(11-2)18(6)23(21(24)26-22(7,8)9)15-20(12-3)25-16-17(4)5/h10-11,13-14,18,20H,1,4,12,15-16H2,2-3,5-9H3/b14-13-,19-11+/t18-,20?/m1/s1.
What are the key properties of tert-butyl N-[(2R,3E,4Z)-3-ethylidenehepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate?
tert-butyl N-[(2R,3E,4Z)-3-ethylidenehepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate has a molecular weight of 363.54 g/mol, XLogP of 5.67, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3E,4Z)-3-ethylidenehepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate is sourced from PubChem (CID 88931717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).