tert-butyl 2-[[(2E,4Z)-5-ethenylnona-2,4,8-trien-3-yl]oxymethyl]azetidine-1-carboxylate;ethane

C22H37NO3 — CID 143976852

IUPACtert-butyl 2-[[(2E,4Z)-5-ethenylnona-2,4,8-trien-3-yl]oxymethyl]azetidine-1-carboxylate;ethane
SMILESC=CCC/C(C=C)=C/C(=C\C)OCC1CCN1C(=O)OC(C)(C)C.CC
InChIInChI=1S/C20H31NO3.C2H6/c1-7-10-11-16(8-2)14-18(9-3)23-15-17-12-13-21(17)19(22)24-20(4,5)6;1-2/h7-9,14,17H,1-2,10-13,15H2,3-6H3;1-2H3/b16-14+,18-9+;
InChIKeyXKFSVKKPOTZFCK-OAMNZAHDSA-N
MW363.54 g/mol
LogP6.02
Rot. Bonds8

About tert-butyl 2-[[(2E,4Z)-5-ethenylnona-2,4,8-trien-3-yl]oxymethyl]azetidine-1-carboxylate;ethane

tert-butyl 2-[[(2E,4Z)-5-ethenylnona-2,4,8-trien-3-yl]oxymethyl]azetidine-1-carboxylate;ethane (PubChem CID 143976852) has the molecular formula C22H37NO3 and a molecular weight of 363.54 g/mol. Its IUPAC name is tert-butyl 2-[[(2E,4Z)-5-ethenylnona-2,4,8-trien-3-yl]oxymethyl]azetidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 2-[[(2E,4Z)-5-ethenylnona-2,4,8-trien-3-yl]oxymethyl]azetidine-1-carboxylate;ethane
PubChem CID143976852
Molecular FormulaC22H37NO3
Molecular Weight363.54 g/mol
Exact Mass363.28
IUPAC Nametert-butyl 2-[[(2E,4Z)-5-ethenylnona-2,4,8-trien-3-yl]oxymethyl]azetidine-1-carboxylate;ethane
SMILESC=CCC/C(C=C)=C/C(=C\C)OCC1CCN1C(=O)OC(C)(C)C.CC
InChIInChI=1S/C20H31NO3.C2H6/c1-7-10-11-16(8-2)14-18(9-3)23-15-17-12-13-21(17)19(22)24-20(4,5)6;1-2/h7-9,14,17H,1-2,10-13,15H2,3-6H3;1-2H3/b16-14+,18-9+;
InChIKeyXKFSVKKPOTZFCK-OAMNZAHDSA-N
XLogP6.02
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.54
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze tert-butyl 2-[[(2E,4Z)-5-ethenylnona-2,4,8-trien-3-yl]oxymethyl]azetidine-1-carboxylate;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methoxyhepta-4,6-dien-2-yl)-N-[2-(2-methylprop-2-enoxy)butyl]carbamate
CID 123756403
tert-butyl 2-[[(3E,5E)-10-methoxy-4,5-dimethyl-7-methylidene-10-oxodeca-1,3,5-trien-2-yl]oxymethyl]azetidine-1-carboxylate
CID 143976822
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
CID 143976853
tert-butyl 2-[[(3E,7E)-9-(hydroxymethyl)-4,7-dimethyldeca-1,3,7,9-tetraen-2-yl]oxymethyl]azetidine-1-carboxylate
CID 143976879
tert-butyl 2-[[(2E,4Z)-5-ethenyl-8-oxoocta-2,4-dien-3-yl]oxymethyl]azetidine-1-carboxylate
CID 143976926
tert-butyl 2-[[(2E,4Z)-5-ethenylocta-2,4,7-trien-3-yl]oxymethyl]azetidine-1-carboxylate
CID 143976949
tert-butyl 2-[[(3E,7E)-9-(chloromethyl)-4,7-dimethyldeca-1,3,7,9-tetraen-2-yl]oxymethyl]azetidine-1-carboxylate
CID 143976974
tert-butyl 2-[[(2E,4Z,7E)-5-ethenyl-9-methoxy-9-oxonona-2,4,7-trien-3-yl]oxymethyl]azetidine-1-carboxylate
CID 143976979

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2E,4Z)-5-ethenylnona-2,4,8-trien-3-yl]oxymethyl]azetidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 2-[[(2E,4Z)-5-ethenylnona-2,4,8-trien-3-yl]oxymethyl]azetidine-1-carboxylate;ethane (CID 143976852) is tert-butyl 2-[[(2E,4Z)-5-ethenylnona-2,4,8-trien-3-yl]oxymethyl]azetidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 2-[[(2E,4Z)-5-ethenylnona-2,4,8-trien-3-yl]oxymethyl]azetidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 2-[[(2E,4Z)-5-ethenylnona-2,4,8-trien-3-yl]oxymethyl]azetidine-1-carboxylate;ethane is C=CCC/C(C=C)=C/C(=C\C)OCC1CCN1C(=O)OC(C)(C)C.CC.
What is the InChIKey of tert-butyl 2-[[(2E,4Z)-5-ethenylnona-2,4,8-trien-3-yl]oxymethyl]azetidine-1-carboxylate;ethane?
The InChIKey is XKFSVKKPOTZFCK-OAMNZAHDSA-N. The full InChI is InChI=1S/C20H31NO3.C2H6/c1-7-10-11-16(8-2)14-18(9-3)23-15-17-12-13-21(17)19(22)24-20(4,5)6;1-2/h7-9,14,17H,1-2,10-13,15H2,3-6H3;1-2H3/b16-14+,18-9+;.
What are the key properties of tert-butyl 2-[[(2E,4Z)-5-ethenylnona-2,4,8-trien-3-yl]oxymethyl]azetidine-1-carboxylate;ethane?
tert-butyl 2-[[(2E,4Z)-5-ethenylnona-2,4,8-trien-3-yl]oxymethyl]azetidine-1-carboxylate;ethane has a molecular weight of 363.54 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2E,4Z)-5-ethenylnona-2,4,8-trien-3-yl]oxymethyl]azetidine-1-carboxylate;ethane is sourced from PubChem (CID 143976852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).