(E,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyltridec-7-en-2-one

C21H42O2Si — CID 164683021

IUPAC(E,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyltridec-7-en-2-one
SMILESCCCCC/C=C/[C@](C)(CCCC(C)=O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O2Si/c1-9-10-11-12-13-16-21(6,17-14-15-19(2)22)18-23-24(7,8)20(3,4)5/h13,16H,9-12,14-15,17-18H2,1-8H3/b16-13+/t21-/m1/s1
InChIKeyVYKCTPIKNQVXQD-RDOKFVIMSA-N
MW354.65 g/mol
LogP6.91
Rot. Bonds12

About (E,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyltridec-7-en-2-one

(E,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyltridec-7-en-2-one (PubChem CID 164683021) has the molecular formula C21H42O2Si and a molecular weight of 354.65 g/mol. Its IUPAC name is (E,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyltridec-7-en-2-one.

Molecular Properties

Compound Name(E,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyltridec-7-en-2-one
PubChem CID164683021
Molecular FormulaC21H42O2Si
Molecular Weight354.65 g/mol
Exact Mass354.30
IUPAC Name(E,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyltridec-7-en-2-one
SMILESCCCCC/C=C/[C@](C)(CCCC(C)=O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O2Si/c1-9-10-11-12-13-16-21(6,17-14-15-19(2)22)18-23-24(7,8)20(3,4)5/h13,16H,9-12,14-15,17-18H2,1-8H3/b16-13+/t21-/m1/s1
InChIKeyVYKCTPIKNQVXQD-RDOKFVIMSA-N
XLogP6.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.65
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,9-dimethyldec-8-en-2-one
CID 11313407
(Z)-9-[tert-butyl(dimethyl)silyl]oxy-5-propan-2-ylnon-6-en-2-one
CID 134833523
(5S)-5-hydroxy-5-(2,2,6-trimethyl-3,7-dihydrooxasilepin-6-yl)pentan-2-one
CID 134968019
4-(3-((Tert-butyldimethylsilyl)oxy)propyl)-4-(3-methylbut-2-en-1-yl)cyclohex-2-en-1-one
CID 162786833
1-[4-[Tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one
CID 66857618
(19Z,22R)-22-{[tert-butyl(dimethyl)silyl]oxy}octacos-19-en-11-one
CID 131749544
(Z,24R)-24-[tert-butyl(dimethyl)silyl]oxytriacont-21-en-13-one
CID 140736947
1-[Tert-butyl(dimethyl)silyl]oxyheptadeca-12,16-dien-5-one
CID 153721307
3-(3-Tert-butyl-11-dimethylsilyloxyundec-1-enyl)cyclohexan-1-one
CID 173336374
3-(3-Tert-butyl-8-dimethylsilyloxyoct-1-enyl)cyclohexan-1-one
CID 173336591
3-(3-Tert-butyl-10-dimethylsilyloxydec-1-enyl)cyclohexan-1-one
CID 173336615
(24R)-24-[tert-butyl(dimethyl)silyl]oxytriacont-21-en-13-one
CID 173634051

Frequently Asked Questions

What is the IUPAC name of (E,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyltridec-7-en-2-one?
The IUPAC name of (E,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyltridec-7-en-2-one (CID 164683021) is (E,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyltridec-7-en-2-one.
What is the SMILES notation for (E,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyltridec-7-en-2-one?
The canonical SMILES for (E,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyltridec-7-en-2-one is CCCCC/C=C/[C@](C)(CCCC(C)=O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyltridec-7-en-2-one?
The InChIKey is VYKCTPIKNQVXQD-RDOKFVIMSA-N. The full InChI is InChI=1S/C21H42O2Si/c1-9-10-11-12-13-16-21(6,17-14-15-19(2)22)18-23-24(7,8)20(3,4)5/h13,16H,9-12,14-15,17-18H2,1-8H3/b16-13+/t21-/m1/s1.
What are the key properties of (E,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyltridec-7-en-2-one?
(E,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyltridec-7-en-2-one has a molecular weight of 354.65 g/mol, XLogP of 6.91, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyltridec-7-en-2-one is sourced from PubChem (CID 164683021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).