(3E,7E)-11-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-3,7,12-trien-2-one

C22H40O2Si — CID 21242292

IUPAC(3E,7E)-11-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-3,7,12-trien-2-one
SMILESC=C(C)C(CC/C(C)=C/CC/C(C)=C/C(C)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O2Si/c1-17(2)21(24-25(9,10)22(6,7)8)15-14-18(3)12-11-13-19(4)16-20(5)23/h12,16,21H,1,11,13-15H2,2-10H3/b18-12+,19-16+
InChIKeyYPVMWUKDUGANNF-WBLKYFKXSA-N
MW364.65 g/mol
LogP6.99
Rot. Bonds10

About (3E,7E)-11-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-3,7,12-trien-2-one

(3E,7E)-11-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-3,7,12-trien-2-one (PubChem CID 21242292) has the molecular formula C22H40O2Si and a molecular weight of 364.65 g/mol. Its IUPAC name is (3E,7E)-11-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-3,7,12-trien-2-one.

Molecular Properties

Compound Name(3E,7E)-11-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-3,7,12-trien-2-one
PubChem CID21242292
Molecular FormulaC22H40O2Si
Molecular Weight364.65 g/mol
Exact Mass364.28
IUPAC Name(3E,7E)-11-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-3,7,12-trien-2-one
SMILESC=C(C)C(CC/C(C)=C/CC/C(C)=C/C(C)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O2Si/c1-17(2)21(24-25(9,10)22(6,7)8)15-14-18(3)12-11-13-19(4)16-20(5)23/h12,16,21H,1,11,13-15H2,2-10H3/b18-12+,19-16+
InChIKeyYPVMWUKDUGANNF-WBLKYFKXSA-N
XLogP6.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.65
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,7E)-11-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-3,7,12-trien-2-one?
The IUPAC name of (3E,7E)-11-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-3,7,12-trien-2-one (CID 21242292) is (3E,7E)-11-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-3,7,12-trien-2-one.
What is the SMILES notation for (3E,7E)-11-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-3,7,12-trien-2-one?
The canonical SMILES for (3E,7E)-11-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-3,7,12-trien-2-one is C=C(C)C(CC/C(C)=C/CC/C(C)=C/C(C)=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3E,7E)-11-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-3,7,12-trien-2-one?
The InChIKey is YPVMWUKDUGANNF-WBLKYFKXSA-N. The full InChI is InChI=1S/C22H40O2Si/c1-17(2)21(24-25(9,10)22(6,7)8)15-14-18(3)12-11-13-19(4)16-20(5)23/h12,16,21H,1,11,13-15H2,2-10H3/b18-12+,19-16+.
What are the key properties of (3E,7E)-11-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-3,7,12-trien-2-one?
(3E,7E)-11-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-3,7,12-trien-2-one has a molecular weight of 364.65 g/mol, XLogP of 6.99, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7E)-11-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-3,7,12-trien-2-one is sourced from PubChem (CID 21242292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).