tert-butyl 2-[[(2E,4Z)-5-ethenylocta-2,4,7-trien-3-yl]oxymethyl]azetidine-1-carboxylate

C19H29NO3 — CID 143976949

IUPACtert-butyl 2-[[(2E,4Z)-5-ethenylocta-2,4,7-trien-3-yl]oxymethyl]azetidine-1-carboxylate
SMILESC=CC/C(C=C)=C/C(=C\C)OCC1CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H29NO3/c1-7-10-15(8-2)13-17(9-3)22-14-16-11-12-20(16)18(21)23-19(4,5)6/h7-9,13,16H,1-2,10-12,14H2,3-6H3/b15-13+,17-9+
InChIKeyYPIJAPIZBOKQOR-HECZAIBXSA-N
MW319.45 g/mol
LogP4.60
Rot. Bonds7

About tert-butyl 2-[[(2E,4Z)-5-ethenylocta-2,4,7-trien-3-yl]oxymethyl]azetidine-1-carboxylate

tert-butyl 2-[[(2E,4Z)-5-ethenylocta-2,4,7-trien-3-yl]oxymethyl]azetidine-1-carboxylate (PubChem CID 143976949) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is tert-butyl 2-[[(2E,4Z)-5-ethenylocta-2,4,7-trien-3-yl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(2E,4Z)-5-ethenylocta-2,4,7-trien-3-yl]oxymethyl]azetidine-1-carboxylate
PubChem CID143976949
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Nametert-butyl 2-[[(2E,4Z)-5-ethenylocta-2,4,7-trien-3-yl]oxymethyl]azetidine-1-carboxylate
SMILESC=CC/C(C=C)=C/C(=C\C)OCC1CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H29NO3/c1-7-10-15(8-2)13-17(9-3)22-14-16-11-12-20(16)18(21)23-19(4,5)6/h7-9,13,16H,1-2,10-12,14H2,3-6H3/b15-13+,17-9+
InChIKeyYPIJAPIZBOKQOR-HECZAIBXSA-N
XLogP4.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.60
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2E,4Z)-5-ethenylocta-2,4,7-trien-3-yl]oxymethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(2E,4Z)-5-ethenylocta-2,4,7-trien-3-yl]oxymethyl]azetidine-1-carboxylate (CID 143976949) is tert-butyl 2-[[(2E,4Z)-5-ethenylocta-2,4,7-trien-3-yl]oxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(2E,4Z)-5-ethenylocta-2,4,7-trien-3-yl]oxymethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(2E,4Z)-5-ethenylocta-2,4,7-trien-3-yl]oxymethyl]azetidine-1-carboxylate is C=CC/C(C=C)=C/C(=C\C)OCC1CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(2E,4Z)-5-ethenylocta-2,4,7-trien-3-yl]oxymethyl]azetidine-1-carboxylate?
The InChIKey is YPIJAPIZBOKQOR-HECZAIBXSA-N. The full InChI is InChI=1S/C19H29NO3/c1-7-10-15(8-2)13-17(9-3)22-14-16-11-12-20(16)18(21)23-19(4,5)6/h7-9,13,16H,1-2,10-12,14H2,3-6H3/b15-13+,17-9+.
What are the key properties of tert-butyl 2-[[(2E,4Z)-5-ethenylocta-2,4,7-trien-3-yl]oxymethyl]azetidine-1-carboxylate?
tert-butyl 2-[[(2E,4Z)-5-ethenylocta-2,4,7-trien-3-yl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 319.45 g/mol, XLogP of 4.60, 7 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-ethenylocta-2,4,7-trien-3-yl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 143976949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).