tert-butyl (2E,3E,5E,9E)-11-[(2R,3S)-2-cyano-3-propan-2-yloxiran-2-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate

C25H35NO4 — CID 89129304

IUPACtert-butyl (2E,3E,5E,9E)-11-[(2R,3S)-2-cyano-3-propan-2-yloxiran-2-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate
SMILESC/C=C(\C=C(C)\C=C\CC/C=C(\C)C(=O)[C@]1(C#N)O[C@H]1C(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H35NO4/c1-9-20(23(28)30-24(6,7)8)15-18(4)13-11-10-12-14-19(5)21(27)25(16-26)22(29-25)17(2)3/h9,11,13-15,17,22H,10,12H2,1-8H3/b13-11+,18-15+,19-14+,20-9+/t22-,25-/m0/s1
InChIKeyCVRUPFFOYKDHCJ-OOQLWWRLSA-N
MW413.56 g/mol
LogP5.39
Rot. Bonds9

About tert-butyl (2E,3E,5E,9E)-11-[(2R,3S)-2-cyano-3-propan-2-yloxiran-2-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate

tert-butyl (2E,3E,5E,9E)-11-[(2R,3S)-2-cyano-3-propan-2-yloxiran-2-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate (PubChem CID 89129304) has the molecular formula C25H35NO4 and a molecular weight of 413.56 g/mol. Its IUPAC name is tert-butyl (2E,3E,5E,9E)-11-[(2R,3S)-2-cyano-3-propan-2-yloxiran-2-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate.

Molecular Properties

Compound Nametert-butyl (2E,3E,5E,9E)-11-[(2R,3S)-2-cyano-3-propan-2-yloxiran-2-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate
PubChem CID89129304
Molecular FormulaC25H35NO4
Molecular Weight413.56 g/mol
Exact Mass413.26
IUPAC Nametert-butyl (2E,3E,5E,9E)-11-[(2R,3S)-2-cyano-3-propan-2-yloxiran-2-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate
SMILESC/C=C(\C=C(C)\C=C\CC/C=C(\C)C(=O)[C@]1(C#N)O[C@H]1C(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H35NO4/c1-9-20(23(28)30-24(6,7)8)15-18(4)13-11-10-12-14-19(5)21(27)25(16-26)22(29-25)17(2)3/h9,11,13-15,17,22H,10,12H2,1-8H3/b13-11+,18-15+,19-14+,20-9+/t22-,25-/m0/s1
InChIKeyCVRUPFFOYKDHCJ-OOQLWWRLSA-N
XLogP5.39
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E,3E,5E,9E)-11-[(2R,3S)-2-cyano-3-propan-2-yloxiran-2-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate?
The IUPAC name of tert-butyl (2E,3E,5E,9E)-11-[(2R,3S)-2-cyano-3-propan-2-yloxiran-2-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate (CID 89129304) is tert-butyl (2E,3E,5E,9E)-11-[(2R,3S)-2-cyano-3-propan-2-yloxiran-2-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate.
What is the SMILES notation for tert-butyl (2E,3E,5E,9E)-11-[(2R,3S)-2-cyano-3-propan-2-yloxiran-2-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate?
The canonical SMILES for tert-butyl (2E,3E,5E,9E)-11-[(2R,3S)-2-cyano-3-propan-2-yloxiran-2-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate is C/C=C(\C=C(C)\C=C\CC/C=C(\C)C(=O)[C@]1(C#N)O[C@H]1C(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2E,3E,5E,9E)-11-[(2R,3S)-2-cyano-3-propan-2-yloxiran-2-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate?
The InChIKey is CVRUPFFOYKDHCJ-OOQLWWRLSA-N. The full InChI is InChI=1S/C25H35NO4/c1-9-20(23(28)30-24(6,7)8)15-18(4)13-11-10-12-14-19(5)21(27)25(16-26)22(29-25)17(2)3/h9,11,13-15,17,22H,10,12H2,1-8H3/b13-11+,18-15+,19-14+,20-9+/t22-,25-/m0/s1.
What are the key properties of tert-butyl (2E,3E,5E,9E)-11-[(2R,3S)-2-cyano-3-propan-2-yloxiran-2-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate?
tert-butyl (2E,3E,5E,9E)-11-[(2R,3S)-2-cyano-3-propan-2-yloxiran-2-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate has a molecular weight of 413.56 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E,3E,5E,9E)-11-[(2R,3S)-2-cyano-3-propan-2-yloxiran-2-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate is sourced from PubChem (CID 89129304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).