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

C19H29NO4 — CID 143976926

IUPACtert-butyl 2-[[(2E,4Z)-5-ethenyl-8-oxoocta-2,4-dien-3-yl]oxymethyl]azetidine-1-carboxylate
SMILESC=C/C(=C\C(=C/C)OCC1CCN1C(=O)OC(C)(C)C)CCC=O
InChIInChI=1S/C19H29NO4/c1-6-15(9-8-12-21)13-17(7-2)23-14-16-10-11-20(16)18(22)24-19(3,4)5/h6-7,12-13,16H,1,8-11,14H2,2-5H3/b15-13+,17-7+
InChIKeyLVAVRTTZLXWQPB-GOIKBAAWSA-N
MW335.44 g/mol
LogP4.01
Rot. Bonds8

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

tert-butyl 2-[[(2E,4Z)-5-ethenyl-8-oxoocta-2,4-dien-3-yl]oxymethyl]azetidine-1-carboxylate (PubChem CID 143976926) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is tert-butyl 2-[[(2E,4Z)-5-ethenyl-8-oxoocta-2,4-dien-3-yl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(2E,4Z)-5-ethenyl-8-oxoocta-2,4-dien-3-yl]oxymethyl]azetidine-1-carboxylate
PubChem CID143976926
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Nametert-butyl 2-[[(2E,4Z)-5-ethenyl-8-oxoocta-2,4-dien-3-yl]oxymethyl]azetidine-1-carboxylate
SMILESC=C/C(=C\C(=C/C)OCC1CCN1C(=O)OC(C)(C)C)CCC=O
InChIInChI=1S/C19H29NO4/c1-6-15(9-8-12-21)13-17(7-2)23-14-16-10-11-20(16)18(22)24-19(3,4)5/h6-7,12-13,16H,1,8-11,14H2,2-5H3/b15-13+,17-7+
InChIKeyLVAVRTTZLXWQPB-GOIKBAAWSA-N
XLogP4.01
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-ethenyl-8-oxoocta-2,4-dien-3-yl]oxymethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(2E,4Z)-5-ethenyl-8-oxoocta-2,4-dien-3-yl]oxymethyl]azetidine-1-carboxylate (CID 143976926) is tert-butyl 2-[[(2E,4Z)-5-ethenyl-8-oxoocta-2,4-dien-3-yl]oxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(2E,4Z)-5-ethenyl-8-oxoocta-2,4-dien-3-yl]oxymethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(2E,4Z)-5-ethenyl-8-oxoocta-2,4-dien-3-yl]oxymethyl]azetidine-1-carboxylate is C=C/C(=C\C(=C/C)OCC1CCN1C(=O)OC(C)(C)C)CCC=O.
What is the InChIKey of tert-butyl 2-[[(2E,4Z)-5-ethenyl-8-oxoocta-2,4-dien-3-yl]oxymethyl]azetidine-1-carboxylate?
The InChIKey is LVAVRTTZLXWQPB-GOIKBAAWSA-N. The full InChI is InChI=1S/C19H29NO4/c1-6-15(9-8-12-21)13-17(7-2)23-14-16-10-11-20(16)18(22)24-19(3,4)5/h6-7,12-13,16H,1,8-11,14H2,2-5H3/b15-13+,17-7+.
What are the key properties of tert-butyl 2-[[(2E,4Z)-5-ethenyl-8-oxoocta-2,4-dien-3-yl]oxymethyl]azetidine-1-carboxylate?
tert-butyl 2-[[(2E,4Z)-5-ethenyl-8-oxoocta-2,4-dien-3-yl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 335.44 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2E,4Z)-5-ethenyl-8-oxoocta-2,4-dien-3-yl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 143976926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).