tert-butyl N-(3-ethylidene-5-methoxyhepta-4,6-dien-2-yl)-N-[2-(2-methylprop-2-enoxy)butyl]carbamate

C23H39NO4 — CID 123756403

IUPACtert-butyl N-(3-ethylidene-5-methoxyhepta-4,6-dien-2-yl)-N-[2-(2-methylprop-2-enoxy)butyl]carbamate
SMILESC=CC(=CC(=CC)C(C)N(CC(CC)OCC(=C)C)C(=O)OC(C)(C)C)OC
InChIInChI=1S/C23H39NO4/c1-11-19(14-20(12-2)26-10)18(6)24(22(25)28-23(7,8)9)15-21(13-3)27-16-17(4)5/h11-12,14,18,21H,2,4,13,15-16H2,1,3,5-10H3
InChIKeyOPIGJMIIRQAZNJ-UHFFFAOYSA-N
MW393.57 g/mol
LogP5.65
Rot. Bonds11

About tert-butyl N-(3-ethylidene-5-methoxyhepta-4,6-dien-2-yl)-N-[2-(2-methylprop-2-enoxy)butyl]carbamate

tert-butyl N-(3-ethylidene-5-methoxyhepta-4,6-dien-2-yl)-N-[2-(2-methylprop-2-enoxy)butyl]carbamate (PubChem CID 123756403) has the molecular formula C23H39NO4 and a molecular weight of 393.57 g/mol. Its IUPAC name is tert-butyl N-(3-ethylidene-5-methoxyhepta-4,6-dien-2-yl)-N-[2-(2-methylprop-2-enoxy)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-ethylidene-5-methoxyhepta-4,6-dien-2-yl)-N-[2-(2-methylprop-2-enoxy)butyl]carbamate
PubChem CID123756403
Molecular FormulaC23H39NO4
Molecular Weight393.57 g/mol
Exact Mass393.29
IUPAC Nametert-butyl N-(3-ethylidene-5-methoxyhepta-4,6-dien-2-yl)-N-[2-(2-methylprop-2-enoxy)butyl]carbamate
SMILESC=CC(=CC(=CC)C(C)N(CC(CC)OCC(=C)C)C(=O)OC(C)(C)C)OC
InChIInChI=1S/C23H39NO4/c1-11-19(14-20(12-2)26-10)18(6)24(22(25)28-23(7,8)9)15-21(13-3)27-16-17(4)5/h11-12,14,18,21H,2,4,13,15-16H2,1,3,5-10H3
InChIKeyOPIGJMIIRQAZNJ-UHFFFAOYSA-N
XLogP5.65
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R,3E,4E)-3-ethylidene-5-methoxyhepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate
CID 88931674
tert-butyl N-[(2R,3E,4Z)-3-ethylidenehepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate
CID 88931717
tert-butyl N-[(2R,3E,4E)-3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate
CID 88931828
tert-butyl N-(3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl)-N-[2-(2-methylpropoxy)butyl]carbamate
CID 123141901
tert-butyl N-(3-ethylidenehepta-4,6-dien-2-yl)-N-[2-(2-methylpropoxy)butyl]carbamate
CID 123432801
Tert-butyl 6-(3-methylpent-2-en-2-yl)-5-prop-1-enyl-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 123988639
tert-butyl 6-[(E)-3-methylpent-2-en-2-yl]-5-[(Z)-prop-1-enyl]-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 130373295
tert-butyl 2-[[(3Z,5E)-5-[(Z,2E)-2-propylidenehept-4-enoxy]octa-3,5-dien-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 143435312
tert-butyl 2-[[(2E,4Z,7E)-5-ethenyldeca-2,4,7,9-tetraen-3-yl]oxymethyl]azetidine-1-carboxylate
CID 143976838
tert-butyl 2-[[(2E,4Z)-5-ethenylnona-2,4,8-trien-3-yl]oxymethyl]azetidine-1-carboxylate;ethane
CID 143976852
tert-butyl 2-[[(2E,4Z)-5-ethenylnona-2,4,8-trien-3-yl]oxymethyl]azetidine-1-carboxylate
CID 143976853
tert-butyl 2-[[(2E,4Z)-5-ethenylocta-2,4,7-trien-3-yl]oxymethyl]azetidine-1-carboxylate
CID 143976949

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-ethylidene-5-methoxyhepta-4,6-dien-2-yl)-N-[2-(2-methylprop-2-enoxy)butyl]carbamate?
The IUPAC name of tert-butyl N-(3-ethylidene-5-methoxyhepta-4,6-dien-2-yl)-N-[2-(2-methylprop-2-enoxy)butyl]carbamate (CID 123756403) is tert-butyl N-(3-ethylidene-5-methoxyhepta-4,6-dien-2-yl)-N-[2-(2-methylprop-2-enoxy)butyl]carbamate.
What is the SMILES notation for tert-butyl N-(3-ethylidene-5-methoxyhepta-4,6-dien-2-yl)-N-[2-(2-methylprop-2-enoxy)butyl]carbamate?
The canonical SMILES for tert-butyl N-(3-ethylidene-5-methoxyhepta-4,6-dien-2-yl)-N-[2-(2-methylprop-2-enoxy)butyl]carbamate is C=CC(=CC(=CC)C(C)N(CC(CC)OCC(=C)C)C(=O)OC(C)(C)C)OC.
What is the InChIKey of tert-butyl N-(3-ethylidene-5-methoxyhepta-4,6-dien-2-yl)-N-[2-(2-methylprop-2-enoxy)butyl]carbamate?
The InChIKey is OPIGJMIIRQAZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO4/c1-11-19(14-20(12-2)26-10)18(6)24(22(25)28-23(7,8)9)15-21(13-3)27-16-17(4)5/h11-12,14,18,21H,2,4,13,15-16H2,1,3,5-10H3.
What are the key properties of tert-butyl N-(3-ethylidene-5-methoxyhepta-4,6-dien-2-yl)-N-[2-(2-methylprop-2-enoxy)butyl]carbamate?
tert-butyl N-(3-ethylidene-5-methoxyhepta-4,6-dien-2-yl)-N-[2-(2-methylprop-2-enoxy)butyl]carbamate has a molecular weight of 393.57 g/mol, XLogP of 5.65, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-ethylidene-5-methoxyhepta-4,6-dien-2-yl)-N-[2-(2-methylprop-2-enoxy)butyl]carbamate is sourced from PubChem (CID 123756403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).