tert-butyl 2-[[(3E,5E)-10-methoxy-4,5-dimethyl-7-methylidene-10-oxodeca-1,3,5-trien-2-yl]oxymethyl]azetidine-1-carboxylate

C23H35NO5 — CID 143976822

IUPACtert-butyl 2-[[(3E,5E)-10-methoxy-4,5-dimethyl-7-methylidene-10-oxodeca-1,3,5-trien-2-yl]oxymethyl]azetidine-1-carboxylate
SMILESC=C(/C=C(C)/C(C)=C/C(=C)OCC1CCN1C(=O)OC(C)(C)C)CCC(=O)OC
InChIInChI=1S/C23H35NO5/c1-16(9-10-21(25)27-8)13-17(2)18(3)14-19(4)28-15-20-11-12-24(20)22(26)29-23(5,6)7/h13-14,20H,1,4,9-12,15H2,2-3,5-8H3/b17-13+,18-14+
InChIKeyCVAIFWGBHJSBDW-HBKJEHTGSA-N
MW405.54 g/mol
LogP4.93
Rot. Bonds9

About tert-butyl 2-[[(3E,5E)-10-methoxy-4,5-dimethyl-7-methylidene-10-oxodeca-1,3,5-trien-2-yl]oxymethyl]azetidine-1-carboxylate

tert-butyl 2-[[(3E,5E)-10-methoxy-4,5-dimethyl-7-methylidene-10-oxodeca-1,3,5-trien-2-yl]oxymethyl]azetidine-1-carboxylate (PubChem CID 143976822) has the molecular formula C23H35NO5 and a molecular weight of 405.54 g/mol. Its IUPAC name is tert-butyl 2-[[(3E,5E)-10-methoxy-4,5-dimethyl-7-methylidene-10-oxodeca-1,3,5-trien-2-yl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(3E,5E)-10-methoxy-4,5-dimethyl-7-methylidene-10-oxodeca-1,3,5-trien-2-yl]oxymethyl]azetidine-1-carboxylate
PubChem CID143976822
Molecular FormulaC23H35NO5
Molecular Weight405.54 g/mol
Exact Mass405.25
IUPAC Nametert-butyl 2-[[(3E,5E)-10-methoxy-4,5-dimethyl-7-methylidene-10-oxodeca-1,3,5-trien-2-yl]oxymethyl]azetidine-1-carboxylate
SMILESC=C(/C=C(C)/C(C)=C/C(=C)OCC1CCN1C(=O)OC(C)(C)C)CCC(=O)OC
InChIInChI=1S/C23H35NO5/c1-16(9-10-21(25)27-8)13-17(2)18(3)14-19(4)28-15-20-11-12-24(20)22(26)29-23(5,6)7/h13-14,20H,1,4,9-12,15H2,2-3,5-8H3/b17-13+,18-14+
InChIKeyCVAIFWGBHJSBDW-HBKJEHTGSA-N
XLogP4.93
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,5E)-10-methoxy-4,5-dimethyl-7-methylidene-10-oxodeca-1,3,5-trien-2-yl]oxymethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(3E,5E)-10-methoxy-4,5-dimethyl-7-methylidene-10-oxodeca-1,3,5-trien-2-yl]oxymethyl]azetidine-1-carboxylate (CID 143976822) is tert-butyl 2-[[(3E,5E)-10-methoxy-4,5-dimethyl-7-methylidene-10-oxodeca-1,3,5-trien-2-yl]oxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(3E,5E)-10-methoxy-4,5-dimethyl-7-methylidene-10-oxodeca-1,3,5-trien-2-yl]oxymethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(3E,5E)-10-methoxy-4,5-dimethyl-7-methylidene-10-oxodeca-1,3,5-trien-2-yl]oxymethyl]azetidine-1-carboxylate is C=C(/C=C(C)/C(C)=C/C(=C)OCC1CCN1C(=O)OC(C)(C)C)CCC(=O)OC.
What is the InChIKey of tert-butyl 2-[[(3E,5E)-10-methoxy-4,5-dimethyl-7-methylidene-10-oxodeca-1,3,5-trien-2-yl]oxymethyl]azetidine-1-carboxylate?
The InChIKey is CVAIFWGBHJSBDW-HBKJEHTGSA-N. The full InChI is InChI=1S/C23H35NO5/c1-16(9-10-21(25)27-8)13-17(2)18(3)14-19(4)28-15-20-11-12-24(20)22(26)29-23(5,6)7/h13-14,20H,1,4,9-12,15H2,2-3,5-8H3/b17-13+,18-14+.
What are the key properties of tert-butyl 2-[[(3E,5E)-10-methoxy-4,5-dimethyl-7-methylidene-10-oxodeca-1,3,5-trien-2-yl]oxymethyl]azetidine-1-carboxylate?
tert-butyl 2-[[(3E,5E)-10-methoxy-4,5-dimethyl-7-methylidene-10-oxodeca-1,3,5-trien-2-yl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 405.54 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(3E,5E)-10-methoxy-4,5-dimethyl-7-methylidene-10-oxodeca-1,3,5-trien-2-yl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 143976822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).