tert-butyl N-[(2E)-2-ethenylpenta-2,4-dienyl]-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate

C22H33NO3 — CID 145472796

IUPACtert-butyl N-[(2E)-2-ethenylpenta-2,4-dienyl]-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate
SMILESC=C/C=C(\C=C)CN(CCOC(/C=C(/C)C=C)=C/C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H33NO3/c1-9-13-19(11-3)17-23(21(24)26-22(6,7)8)14-15-25-20(12-4)16-18(5)10-2/h9-13,16H,1-3,14-15,17H2,4-8H3/b18-16-,19-13+,20-12+
InChIKeyWWDICGVWHVKDFA-LRPCOYRRSA-N
MW359.51 g/mol
LogP5.57
Rot. Bonds10

About tert-butyl N-[(2E)-2-ethenylpenta-2,4-dienyl]-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate

tert-butyl N-[(2E)-2-ethenylpenta-2,4-dienyl]-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate (PubChem CID 145472796) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is tert-butyl N-[(2E)-2-ethenylpenta-2,4-dienyl]-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2E)-2-ethenylpenta-2,4-dienyl]-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate
PubChem CID145472796
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Nametert-butyl N-[(2E)-2-ethenylpenta-2,4-dienyl]-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate
SMILESC=C/C=C(\C=C)CN(CCOC(/C=C(/C)C=C)=C/C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H33NO3/c1-9-13-19(11-3)17-23(21(24)26-22(6,7)8)14-15-25-20(12-4)16-18(5)10-2/h9-13,16H,1-3,14-15,17H2,4-8H3/b18-16-,19-13+,20-12+
InChIKeyWWDICGVWHVKDFA-LRPCOYRRSA-N
XLogP5.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.51
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-[(2E)-2-ethenylpenta-2,4-dienyl]-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate?
The IUPAC name of tert-butyl N-[(2E)-2-ethenylpenta-2,4-dienyl]-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate (CID 145472796) is tert-butyl N-[(2E)-2-ethenylpenta-2,4-dienyl]-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2E)-2-ethenylpenta-2,4-dienyl]-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2E)-2-ethenylpenta-2,4-dienyl]-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate is C=C/C=C(\C=C)CN(CCOC(/C=C(/C)C=C)=C/C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2E)-2-ethenylpenta-2,4-dienyl]-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate?
The InChIKey is WWDICGVWHVKDFA-LRPCOYRRSA-N. The full InChI is InChI=1S/C22H33NO3/c1-9-13-19(11-3)17-23(21(24)26-22(6,7)8)14-15-25-20(12-4)16-18(5)10-2/h9-13,16H,1-3,14-15,17H2,4-8H3/b18-16-,19-13+,20-12+.
What are the key properties of tert-butyl N-[(2E)-2-ethenylpenta-2,4-dienyl]-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate?
tert-butyl N-[(2E)-2-ethenylpenta-2,4-dienyl]-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate has a molecular weight of 359.51 g/mol, XLogP of 5.57, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2E)-2-ethenylpenta-2,4-dienyl]-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate is sourced from PubChem (CID 145472796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).