(5-methyl-2-trimethylsilylcyclohexa-1,4-dien-1-yl)methyl acetate

C13H22O2Si — CID 134999310

IUPAC(5-methyl-2-trimethylsilylcyclohexa-1,4-dien-1-yl)methyl acetate
SMILESCC(=O)OCC1=C([Si](C)(C)C)CC=C(C)C1
InChIInChI=1S/C13H22O2Si/c1-10-6-7-13(16(3,4)5)12(8-10)9-15-11(2)14/h6H,7-9H2,1-5H3
InChIKeyAUHIFCUXEPOCGB-UHFFFAOYSA-N
MW238.40 g/mol
LogP3.46
Rot. Bonds3

About (5-methyl-2-trimethylsilylcyclohexa-1,4-dien-1-yl)methyl acetate

(5-methyl-2-trimethylsilylcyclohexa-1,4-dien-1-yl)methyl acetate (PubChem CID 134999310) has the molecular formula C13H22O2Si and a molecular weight of 238.40 g/mol. Its IUPAC name is (5-methyl-2-trimethylsilylcyclohexa-1,4-dien-1-yl)methyl acetate.

Molecular Properties

Compound Name(5-methyl-2-trimethylsilylcyclohexa-1,4-dien-1-yl)methyl acetate
PubChem CID134999310
Molecular FormulaC13H22O2Si
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC Name(5-methyl-2-trimethylsilylcyclohexa-1,4-dien-1-yl)methyl acetate
SMILESCC(=O)OCC1=C([Si](C)(C)C)CC=C(C)C1
InChIInChI=1S/C13H22O2Si/c1-10-6-7-13(16(3,4)5)12(8-10)9-15-11(2)14/h6H,7-9H2,1-5H3
InChIKeyAUHIFCUXEPOCGB-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 53.46
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'}

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Related Compounds

[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dienyl] acetate
CID 13821292
methyl (2Z)-7-methyl-3-(trimethylsilylmethyl)octa-2,6-dienoate
CID 11010538
[2-(Acetyloxymethyl)-4-methylcyclohexa-1,4-dien-1-yl]methyl acetate
CID 134835207
(1S,4R)-1-Acetoxy-4-(tert-butyldimethylsilanyloxy)-2-cyclohexene
CID 10978542
Methyl (2E)-7-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-2-heptenoate
CID 11208037
2-Propyl-2-heptenyl acetate
CID 103821
10-Acetoxyneryl acetate
CID 13857176
CID 86153059
CID 86153059
methyl (E)-3-methyl-6-triethylsilyloxyhex-2-enoate
CID 101521912
ethyl (2E,5E)-3-methyl-6-trimethylsilylhexa-2,5-dienoate
CID 102415960
[(Z)-4-methyl-2-methylidenehex-4-enyl] acetate
CID 134858612
methyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-2-enoate
CID 134983282

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-trimethylsilylcyclohexa-1,4-dien-1-yl)methyl acetate?
The IUPAC name of (5-methyl-2-trimethylsilylcyclohexa-1,4-dien-1-yl)methyl acetate (CID 134999310) is (5-methyl-2-trimethylsilylcyclohexa-1,4-dien-1-yl)methyl acetate.
What is the SMILES notation for (5-methyl-2-trimethylsilylcyclohexa-1,4-dien-1-yl)methyl acetate?
The canonical SMILES for (5-methyl-2-trimethylsilylcyclohexa-1,4-dien-1-yl)methyl acetate is CC(=O)OCC1=C([Si](C)(C)C)CC=C(C)C1.
What is the InChIKey of (5-methyl-2-trimethylsilylcyclohexa-1,4-dien-1-yl)methyl acetate?
The InChIKey is AUHIFCUXEPOCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2Si/c1-10-6-7-13(16(3,4)5)12(8-10)9-15-11(2)14/h6H,7-9H2,1-5H3.
What are the key properties of (5-methyl-2-trimethylsilylcyclohexa-1,4-dien-1-yl)methyl acetate?
(5-methyl-2-trimethylsilylcyclohexa-1,4-dien-1-yl)methyl acetate has a molecular weight of 238.40 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-trimethylsilylcyclohexa-1,4-dien-1-yl)methyl acetate is sourced from PubChem (CID 134999310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).