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

C22H34ClNO3 — CID 143976974

IUPACtert-butyl 2-[[(3E,7E)-9-(chloromethyl)-4,7-dimethyldeca-1,3,7,9-tetraen-2-yl]oxymethyl]azetidine-1-carboxylate
SMILESC=C(/C=C(\C)CC/C(C)=C/C(=C)OCC1CCN1C(=O)OC(C)(C)C)CCl
InChIInChI=1S/C22H34ClNO3/c1-16(12-18(3)14-23)8-9-17(2)13-19(4)26-15-20-10-11-24(20)21(25)27-22(5,6)7/h12-13,20H,3-4,8-11,14-15H2,1-2,5-7H3/b16-12+,17-13+
InChIKeyXUXQTWWKWLPNSW-UNZYHPAISA-N
MW395.97 g/mol
LogP5.99
Rot. Bonds9

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

tert-butyl 2-[[(3E,7E)-9-(chloromethyl)-4,7-dimethyldeca-1,3,7,9-tetraen-2-yl]oxymethyl]azetidine-1-carboxylate (PubChem CID 143976974) has the molecular formula C22H34ClNO3 and a molecular weight of 395.97 g/mol. Its IUPAC name is tert-butyl 2-[[(3E,7E)-9-(chloromethyl)-4,7-dimethyldeca-1,3,7,9-tetraen-2-yl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(3E,7E)-9-(chloromethyl)-4,7-dimethyldeca-1,3,7,9-tetraen-2-yl]oxymethyl]azetidine-1-carboxylate
PubChem CID143976974
Molecular FormulaC22H34ClNO3
Molecular Weight395.97 g/mol
Exact Mass395.22
IUPAC Nametert-butyl 2-[[(3E,7E)-9-(chloromethyl)-4,7-dimethyldeca-1,3,7,9-tetraen-2-yl]oxymethyl]azetidine-1-carboxylate
SMILESC=C(/C=C(\C)CC/C(C)=C/C(=C)OCC1CCN1C(=O)OC(C)(C)C)CCl
InChIInChI=1S/C22H34ClNO3/c1-16(12-18(3)14-23)8-9-17(2)13-19(4)26-15-20-10-11-24(20)21(25)27-22(5,6)7/h12-13,20H,3-4,8-11,14-15H2,1-2,5-7H3/b16-12+,17-13+
InChIKeyXUXQTWWKWLPNSW-UNZYHPAISA-N
XLogP5.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.97
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-[[(3E,7E)-9-(chloromethyl)-4,7-dimethyldeca-1,3,7,9-tetraen-2-yl]oxymethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(3E,7E)-9-(chloromethyl)-4,7-dimethyldeca-1,3,7,9-tetraen-2-yl]oxymethyl]azetidine-1-carboxylate (CID 143976974) is tert-butyl 2-[[(3E,7E)-9-(chloromethyl)-4,7-dimethyldeca-1,3,7,9-tetraen-2-yl]oxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(3E,7E)-9-(chloromethyl)-4,7-dimethyldeca-1,3,7,9-tetraen-2-yl]oxymethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(3E,7E)-9-(chloromethyl)-4,7-dimethyldeca-1,3,7,9-tetraen-2-yl]oxymethyl]azetidine-1-carboxylate is C=C(/C=C(\C)CC/C(C)=C/C(=C)OCC1CCN1C(=O)OC(C)(C)C)CCl.
What is the InChIKey of tert-butyl 2-[[(3E,7E)-9-(chloromethyl)-4,7-dimethyldeca-1,3,7,9-tetraen-2-yl]oxymethyl]azetidine-1-carboxylate?
The InChIKey is XUXQTWWKWLPNSW-UNZYHPAISA-N. The full InChI is InChI=1S/C22H34ClNO3/c1-16(12-18(3)14-23)8-9-17(2)13-19(4)26-15-20-10-11-24(20)21(25)27-22(5,6)7/h12-13,20H,3-4,8-11,14-15H2,1-2,5-7H3/b16-12+,17-13+.
What are the key properties of tert-butyl 2-[[(3E,7E)-9-(chloromethyl)-4,7-dimethyldeca-1,3,7,9-tetraen-2-yl]oxymethyl]azetidine-1-carboxylate?
tert-butyl 2-[[(3E,7E)-9-(chloromethyl)-4,7-dimethyldeca-1,3,7,9-tetraen-2-yl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 395.97 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(3E,7E)-9-(chloromethyl)-4,7-dimethyldeca-1,3,7,9-tetraen-2-yl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 143976974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).