1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8-trimethyltridecan-5-one

C34H74O4Si3 — CID 140515356

IUPAC1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8-trimethyltridecan-5-one
SMILESCCCCCC(C)C(CC(=O)C(C)(C)C(CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H74O4Si3/c1-20-21-22-23-27(2)28(37-40(16,17)32(6,7)8)26-29(35)34(12,13)30(38-41(18,19)33(9,10)11)24-25-36-39(14,15)31(3,4)5/h27-28,30H,20-26H2,1-19H3
InChIKeyQHSPUTDDQRAONW-UHFFFAOYSA-N
MW631.22 g/mol
LogP11.38
Rot. Bonds17

About 1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8-trimethyltridecan-5-one

1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8-trimethyltridecan-5-one (PubChem CID 140515356) has the molecular formula C34H74O4Si3 and a molecular weight of 631.22 g/mol. Its IUPAC name is 1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8-trimethyltridecan-5-one.

Molecular Properties

Compound Name1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8-trimethyltridecan-5-one
PubChem CID140515356
Molecular FormulaC34H74O4Si3
Molecular Weight631.22 g/mol
Exact Mass630.49
IUPAC Name1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8-trimethyltridecan-5-one
SMILESCCCCCC(C)C(CC(=O)C(C)(C)C(CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H74O4Si3/c1-20-21-22-23-27(2)28(37-40(16,17)32(6,7)8)26-29(35)34(12,13)30(38-41(18,19)33(9,10)11)24-25-36-39(14,15)31(3,4)5/h27-28,30H,20-26H2,1-19H3
InChIKeyQHSPUTDDQRAONW-UHFFFAOYSA-N
XLogP11.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.22
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8-trimethyltridecan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S)-5,7-Bis-{[tert-butyldimethylsilyl)oxy]}-4,4-dimethylheptan-3-one
CID 9909110
(3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyltridec-12-en-5-one
CID 11767431
(5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododecanal
CID 11354231
(3S,4S,5S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-4-triethylsilyloxydodecan-6-one
CID 11620544
(3R,4S,5R,7R)-3,4,7,8-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloctan-2-one
CID 53483885
(4R,5R,6R,7R)-4,6-dimethyl-7-triethylsilyloxy-5-trimethylsilyloxyoctan-3-one
CID 134954182
(4R,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyloctan-3-one
CID 138975699
(2R)-2-[(1R,3S)-4,4-dimethyl-1,3-bis[tris(trimethylsilyl)silyloxy]pentyl]cyclohexan-1-one
CID 139117668
6-Ethyl-3-octanone, 5-(t-butyldimethylsilyloxy)-7-triethylsilyloxy-
CID 554767
(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,6,8-tetramethyltetradec-12-yn-5-one
CID 101113261
5,7-Bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethylheptan-3-one
CID 3662638
methyl (3S,6R,7S,8R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,9-dioxononanoate
CID 10649555

Frequently Asked Questions

What is the IUPAC name of 1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8-trimethyltridecan-5-one?
The IUPAC name of 1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8-trimethyltridecan-5-one (CID 140515356) is 1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8-trimethyltridecan-5-one.
What is the SMILES notation for 1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8-trimethyltridecan-5-one?
The canonical SMILES for 1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8-trimethyltridecan-5-one is CCCCCC(C)C(CC(=O)C(C)(C)C(CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8-trimethyltridecan-5-one?
The InChIKey is QHSPUTDDQRAONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H74O4Si3/c1-20-21-22-23-27(2)28(37-40(16,17)32(6,7)8)26-29(35)34(12,13)30(38-41(18,19)33(9,10)11)24-25-36-39(14,15)31(3,4)5/h27-28,30H,20-26H2,1-19H3.
What are the key properties of 1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8-trimethyltridecan-5-one?
1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8-trimethyltridecan-5-one has a molecular weight of 631.22 g/mol, XLogP of 11.38, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8-trimethyltridecan-5-one is sourced from PubChem (CID 140515356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).