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

C20H31NO3 — CID 143976853

IUPACtert-butyl 2-[[(2E,4Z)-5-ethenylnona-2,4,8-trien-3-yl]oxymethyl]azetidine-1-carboxylate
SMILESC=CCC/C(C=C)=C/C(=C\C)OCC1CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO3/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/h7-9,14,17H,1-2,10-13,15H2,3-6H3/b16-14+,18-9+
InChIKeyKARGIQWBUSPMKN-JDJGDNSTSA-N
MW333.47 g/mol
LogP4.99
Rot. Bonds8

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

tert-butyl 2-[[(2E,4Z)-5-ethenylnona-2,4,8-trien-3-yl]oxymethyl]azetidine-1-carboxylate (PubChem CID 143976853) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is tert-butyl 2-[[(2E,4Z)-5-ethenylnona-2,4,8-trien-3-yl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(2E,4Z)-5-ethenylnona-2,4,8-trien-3-yl]oxymethyl]azetidine-1-carboxylate
PubChem CID143976853
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Nametert-butyl 2-[[(2E,4Z)-5-ethenylnona-2,4,8-trien-3-yl]oxymethyl]azetidine-1-carboxylate
SMILESC=CCC/C(C=C)=C/C(=C\C)OCC1CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO3/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/h7-9,14,17H,1-2,10-13,15H2,3-6H3/b16-14+,18-9+
InChIKeyKARGIQWBUSPMKN-JDJGDNSTSA-N
XLogP4.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.99
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-ethenylnona-2,4,8-trien-3-yl]oxymethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(2E,4Z)-5-ethenylnona-2,4,8-trien-3-yl]oxymethyl]azetidine-1-carboxylate (CID 143976853) is tert-butyl 2-[[(2E,4Z)-5-ethenylnona-2,4,8-trien-3-yl]oxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(2E,4Z)-5-ethenylnona-2,4,8-trien-3-yl]oxymethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(2E,4Z)-5-ethenylnona-2,4,8-trien-3-yl]oxymethyl]azetidine-1-carboxylate is C=CCC/C(C=C)=C/C(=C\C)OCC1CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(2E,4Z)-5-ethenylnona-2,4,8-trien-3-yl]oxymethyl]azetidine-1-carboxylate?
The InChIKey is KARGIQWBUSPMKN-JDJGDNSTSA-N. The full InChI is InChI=1S/C20H31NO3/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/h7-9,14,17H,1-2,10-13,15H2,3-6H3/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?
tert-butyl 2-[[(2E,4Z)-5-ethenylnona-2,4,8-trien-3-yl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 333.47 g/mol, XLogP of 4.99, 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 is sourced from PubChem (CID 143976853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).