tert-butyl 2-[[(2E,4Z,7E)-5-ethenyldeca-2,4,7,9-tetraen-3-yl]oxymethyl]azetidine-1-carboxylate

C21H31NO3 — CID 143976838

IUPACtert-butyl 2-[[(2E,4Z,7E)-5-ethenyldeca-2,4,7,9-tetraen-3-yl]oxymethyl]azetidine-1-carboxylate
SMILESC=C/C=C/C/C(C=C)=C/C(=C\C)OCC1CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO3/c1-7-10-11-12-17(8-2)15-19(9-3)24-16-18-13-14-22(18)20(23)25-21(4,5)6/h7-11,15,18H,1-2,12-14,16H2,3-6H3/b11-10+,17-15+,19-9+
InChIKeyJVUBKQPEUFYXCZ-OTHNGLDQSA-N
MW345.48 g/mol
LogP5.16
Rot. Bonds8

About tert-butyl 2-[[(2E,4Z,7E)-5-ethenyldeca-2,4,7,9-tetraen-3-yl]oxymethyl]azetidine-1-carboxylate

tert-butyl 2-[[(2E,4Z,7E)-5-ethenyldeca-2,4,7,9-tetraen-3-yl]oxymethyl]azetidine-1-carboxylate (PubChem CID 143976838) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is tert-butyl 2-[[(2E,4Z,7E)-5-ethenyldeca-2,4,7,9-tetraen-3-yl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(2E,4Z,7E)-5-ethenyldeca-2,4,7,9-tetraen-3-yl]oxymethyl]azetidine-1-carboxylate
PubChem CID143976838
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Nametert-butyl 2-[[(2E,4Z,7E)-5-ethenyldeca-2,4,7,9-tetraen-3-yl]oxymethyl]azetidine-1-carboxylate
SMILESC=C/C=C/C/C(C=C)=C/C(=C\C)OCC1CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO3/c1-7-10-11-12-17(8-2)15-19(9-3)24-16-18-13-14-22(18)20(23)25-21(4,5)6/h7-11,15,18H,1-2,12-14,16H2,3-6H3/b11-10+,17-15+,19-9+
InChIKeyJVUBKQPEUFYXCZ-OTHNGLDQSA-N
XLogP5.16
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.48
LogP ≤ 55.16
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 2-[[(2E,4Z,7E)-5-ethenyldeca-2,4,7,9-tetraen-3-yl]oxymethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(2E,4Z,7E)-5-ethenyldeca-2,4,7,9-tetraen-3-yl]oxymethyl]azetidine-1-carboxylate (CID 143976838) is tert-butyl 2-[[(2E,4Z,7E)-5-ethenyldeca-2,4,7,9-tetraen-3-yl]oxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(2E,4Z,7E)-5-ethenyldeca-2,4,7,9-tetraen-3-yl]oxymethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(2E,4Z,7E)-5-ethenyldeca-2,4,7,9-tetraen-3-yl]oxymethyl]azetidine-1-carboxylate is C=C/C=C/C/C(C=C)=C/C(=C\C)OCC1CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(2E,4Z,7E)-5-ethenyldeca-2,4,7,9-tetraen-3-yl]oxymethyl]azetidine-1-carboxylate?
The InChIKey is JVUBKQPEUFYXCZ-OTHNGLDQSA-N. The full InChI is InChI=1S/C21H31NO3/c1-7-10-11-12-17(8-2)15-19(9-3)24-16-18-13-14-22(18)20(23)25-21(4,5)6/h7-11,15,18H,1-2,12-14,16H2,3-6H3/b11-10+,17-15+,19-9+.
What are the key properties of tert-butyl 2-[[(2E,4Z,7E)-5-ethenyldeca-2,4,7,9-tetraen-3-yl]oxymethyl]azetidine-1-carboxylate?
tert-butyl 2-[[(2E,4Z,7E)-5-ethenyldeca-2,4,7,9-tetraen-3-yl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 345.48 g/mol, XLogP of 5.16, 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,7E)-5-ethenyldeca-2,4,7,9-tetraen-3-yl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 143976838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).