tert-butyl 2-[[(2E,4Z,7E)-5-ethenyl-9-methoxy-9-oxonona-2,4,7-trien-3-yl]oxymethyl]azetidine-1-carboxylate

C21H31NO5 — CID 143976979

IUPACtert-butyl 2-[[(2E,4Z,7E)-5-ethenyl-9-methoxy-9-oxonona-2,4,7-trien-3-yl]oxymethyl]azetidine-1-carboxylate
SMILESC=C/C(=C\C(=C/C)OCC1CCN1C(=O)OC(C)(C)C)C/C=C/C(=O)OC
InChIInChI=1S/C21H31NO5/c1-7-16(10-9-11-19(23)25-6)14-18(8-2)26-15-17-12-13-22(17)20(24)27-21(3,4)5/h7-9,11,14,17H,1,10,12-13,15H2,2-6H3/b11-9+,16-14+,18-8+
InChIKeyVETVEZCBTFHZDY-SCLRJVAHSA-N
MW377.48 g/mol
LogP4.15
Rot. Bonds8

About tert-butyl 2-[[(2E,4Z,7E)-5-ethenyl-9-methoxy-9-oxonona-2,4,7-trien-3-yl]oxymethyl]azetidine-1-carboxylate

tert-butyl 2-[[(2E,4Z,7E)-5-ethenyl-9-methoxy-9-oxonona-2,4,7-trien-3-yl]oxymethyl]azetidine-1-carboxylate (PubChem CID 143976979) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is tert-butyl 2-[[(2E,4Z,7E)-5-ethenyl-9-methoxy-9-oxonona-2,4,7-trien-3-yl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(2E,4Z,7E)-5-ethenyl-9-methoxy-9-oxonona-2,4,7-trien-3-yl]oxymethyl]azetidine-1-carboxylate
PubChem CID143976979
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Nametert-butyl 2-[[(2E,4Z,7E)-5-ethenyl-9-methoxy-9-oxonona-2,4,7-trien-3-yl]oxymethyl]azetidine-1-carboxylate
SMILESC=C/C(=C\C(=C/C)OCC1CCN1C(=O)OC(C)(C)C)C/C=C/C(=O)OC
InChIInChI=1S/C21H31NO5/c1-7-16(10-9-11-19(23)25-6)14-18(8-2)26-15-17-12-13-22(17)20(24)27-21(3,4)5/h7-9,11,14,17H,1,10,12-13,15H2,2-6H3/b11-9+,16-14+,18-8+
InChIKeyVETVEZCBTFHZDY-SCLRJVAHSA-N
XLogP4.15
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tert-butyl 2-[[(2E,4Z,7E)-5-ethenyl-9-methoxy-9-oxonona-2,4,7-trien-3-yl]oxymethyl]azetidine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2E,4Z,7E)-5-ethenyl-9-methoxy-9-oxonona-2,4,7-trien-3-yl]oxymethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(2E,4Z,7E)-5-ethenyl-9-methoxy-9-oxonona-2,4,7-trien-3-yl]oxymethyl]azetidine-1-carboxylate (CID 143976979) is tert-butyl 2-[[(2E,4Z,7E)-5-ethenyl-9-methoxy-9-oxonona-2,4,7-trien-3-yl]oxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(2E,4Z,7E)-5-ethenyl-9-methoxy-9-oxonona-2,4,7-trien-3-yl]oxymethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(2E,4Z,7E)-5-ethenyl-9-methoxy-9-oxonona-2,4,7-trien-3-yl]oxymethyl]azetidine-1-carboxylate is C=C/C(=C\C(=C/C)OCC1CCN1C(=O)OC(C)(C)C)C/C=C/C(=O)OC.
What is the InChIKey of tert-butyl 2-[[(2E,4Z,7E)-5-ethenyl-9-methoxy-9-oxonona-2,4,7-trien-3-yl]oxymethyl]azetidine-1-carboxylate?
The InChIKey is VETVEZCBTFHZDY-SCLRJVAHSA-N. The full InChI is InChI=1S/C21H31NO5/c1-7-16(10-9-11-19(23)25-6)14-18(8-2)26-15-17-12-13-22(17)20(24)27-21(3,4)5/h7-9,11,14,17H,1,10,12-13,15H2,2-6H3/b11-9+,16-14+,18-8+.
What are the key properties of tert-butyl 2-[[(2E,4Z,7E)-5-ethenyl-9-methoxy-9-oxonona-2,4,7-trien-3-yl]oxymethyl]azetidine-1-carboxylate?
tert-butyl 2-[[(2E,4Z,7E)-5-ethenyl-9-methoxy-9-oxonona-2,4,7-trien-3-yl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 377.48 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2E,4Z,7E)-5-ethenyl-9-methoxy-9-oxonona-2,4,7-trien-3-yl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 143976979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).