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

C22H40O2Si — CID 57120224

IUPAC11-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-3,7,12-trien-2-one
SMILESC=C(C)C(CCC(C)=CCCC(C)=CC(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
InChIKeyYPVMWUKDUGANNF-UHFFFAOYSA-N
MW364.65 g/mol
LogP6.99
Rot. Bonds10

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

11-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-3,7,12-trien-2-one (PubChem CID 57120224) has the molecular formula C22H40O2Si and a molecular weight of 364.65 g/mol. Its IUPAC name is 11-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-3,7,12-trien-2-one.

Molecular Properties

Compound Name11-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-3,7,12-trien-2-one
PubChem CID57120224
Molecular FormulaC22H40O2Si
Molecular Weight364.65 g/mol
Exact Mass364.28
IUPAC Name11-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-3,7,12-trien-2-one
SMILESC=C(C)C(CCC(C)=CCCC(C)=CC(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
InChIKeyYPVMWUKDUGANNF-UHFFFAOYSA-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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Related Compounds

(E)-12-[tert-butyl(dimethyl)silyl]oxydodec-3-en-2-one
CID 101860242
(E)-8-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-3-en-2-one
CID 11380225
(E)-8-[tert-butyl(dimethyl)silyl]oxy-4-ethyloct-3-en-2-one
CID 101265045
(E,8R,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]dec-3-en-2-one
CID 134838203
3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylcyclopent-2-en-1-one
CID 10427154
(E)-13-[tert-butyl(dimethyl)silyl]oxytridec-3-en-2-one
CID 53344197
2,3,5-trimethyl-6-[(E)-3-methyl-7-tri(propan-2-yl)silyloxyhept-2-enyl]cyclohexa-2,5-diene-1,4-dione
CID 102095731
4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-2-trimethylsilylnon-2-enyl]cyclopent-2-en-1-one
CID 20700488
4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-non-2-enyl]cyclopent-2-en-1-one
CID 20700491
(3E,7E)-11-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-3,7,12-trien-2-one
CID 21242292
(2E,6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienal
CID 21242341
(2E,6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoic acid
CID 21242345

Frequently Asked Questions

What is the IUPAC name of 11-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-3,7,12-trien-2-one?
The IUPAC name of 11-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-3,7,12-trien-2-one (CID 57120224) is 11-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-3,7,12-trien-2-one.
What is the SMILES notation for 11-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-3,7,12-trien-2-one?
The canonical SMILES for 11-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-3,7,12-trien-2-one is C=C(C)C(CCC(C)=CCCC(C)=CC(C)=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 11-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-3,7,12-trien-2-one?
The InChIKey is YPVMWUKDUGANNF-UHFFFAOYSA-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.
What are the key properties of 11-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-3,7,12-trien-2-one?
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 11-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-3,7,12-trien-2-one is sourced from PubChem (CID 57120224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).