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

C22H35NO4 — CID 143976879

IUPACtert-butyl 2-[[(3E,7E)-9-(hydroxymethyl)-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)CO
InChIInChI=1S/C22H35NO4/c1-16(12-18(3)14-24)8-9-17(2)13-19(4)26-15-20-10-11-23(20)21(25)27-22(5,6)7/h12-13,20,24H,3-4,8-11,14-15H2,1-2,5-7H3/b16-12+,17-13+
InChIKeyMRBKDQCLLSTAJS-UNZYHPAISA-N
MW377.53 g/mol
LogP4.75
Rot. Bonds9

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

tert-butyl 2-[[(3E,7E)-9-(hydroxymethyl)-4,7-dimethyldeca-1,3,7,9-tetraen-2-yl]oxymethyl]azetidine-1-carboxylate (PubChem CID 143976879) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is tert-butyl 2-[[(3E,7E)-9-(hydroxymethyl)-4,7-dimethyldeca-1,3,7,9-tetraen-2-yl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(3E,7E)-9-(hydroxymethyl)-4,7-dimethyldeca-1,3,7,9-tetraen-2-yl]oxymethyl]azetidine-1-carboxylate
PubChem CID143976879
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Nametert-butyl 2-[[(3E,7E)-9-(hydroxymethyl)-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)CO
InChIInChI=1S/C22H35NO4/c1-16(12-18(3)14-24)8-9-17(2)13-19(4)26-15-20-10-11-23(20)21(25)27-22(5,6)7/h12-13,20,24H,3-4,8-11,14-15H2,1-2,5-7H3/b16-12+,17-13+
InChIKeyMRBKDQCLLSTAJS-UNZYHPAISA-N
XLogP4.75
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[(3E,7E)-9-(hydroxymethyl)-4,7-dimethyldeca-1,3,7,9-tetraen-2-yl]oxymethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(3E,7E)-9-(hydroxymethyl)-4,7-dimethyldeca-1,3,7,9-tetraen-2-yl]oxymethyl]azetidine-1-carboxylate (CID 143976879) is tert-butyl 2-[[(3E,7E)-9-(hydroxymethyl)-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-(hydroxymethyl)-4,7-dimethyldeca-1,3,7,9-tetraen-2-yl]oxymethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(3E,7E)-9-(hydroxymethyl)-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)CO.
What is the InChIKey of tert-butyl 2-[[(3E,7E)-9-(hydroxymethyl)-4,7-dimethyldeca-1,3,7,9-tetraen-2-yl]oxymethyl]azetidine-1-carboxylate?
The InChIKey is MRBKDQCLLSTAJS-UNZYHPAISA-N. The full InChI is InChI=1S/C22H35NO4/c1-16(12-18(3)14-24)8-9-17(2)13-19(4)26-15-20-10-11-23(20)21(25)27-22(5,6)7/h12-13,20,24H,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-(hydroxymethyl)-4,7-dimethyldeca-1,3,7,9-tetraen-2-yl]oxymethyl]azetidine-1-carboxylate?
tert-butyl 2-[[(3E,7E)-9-(hydroxymethyl)-4,7-dimethyldeca-1,3,7,9-tetraen-2-yl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 377.53 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(3E,7E)-9-(hydroxymethyl)-4,7-dimethyldeca-1,3,7,9-tetraen-2-yl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 143976879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).