methyl 2-[(1S,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate

C20H38O3Si — CID 134983704

IUPACmethyl 2-[(1S,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate
SMILESCCCCC1=C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]1(C)CC(=O)OC
InChIInChI=1S/C20H38O3Si/c1-9-10-11-16-14-17(23-24(7,8)19(2,3)4)12-13-20(16,5)15-18(21)22-6/h14,17H,9-13,15H2,1-8H3/t17-,20-/m0/s1
InChIKeyLPPWNGGYSIOZDL-PXNSSMCTSA-N
MW354.61 g/mol
LogP5.86
Rot. Bonds7

About methyl 2-[(1S,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate

methyl 2-[(1S,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate (PubChem CID 134983704) has the molecular formula C20H38O3Si and a molecular weight of 354.61 g/mol. Its IUPAC name is methyl 2-[(1S,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate
PubChem CID134983704
Molecular FormulaC20H38O3Si
Molecular Weight354.61 g/mol
Exact Mass354.26
IUPAC Namemethyl 2-[(1S,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate
SMILESCCCCC1=C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]1(C)CC(=O)OC
InChIInChI=1S/C20H38O3Si/c1-9-10-11-16-14-17(23-24(7,8)19(2,3)4)12-13-20(16,5)15-18(21)22-6/h14,17H,9-13,15H2,1-8H3/t17-,20-/m0/s1
InChIKeyLPPWNGGYSIOZDL-PXNSSMCTSA-N
XLogP5.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.61
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 1,4-dimethyl-7-triethylsilyloxycyclohept-3-ene-1-carboxylate
CID 10925446
methyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate
CID 11109321
methyl (E)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate
CID 15921989
Ethyl 1-[4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-4-methylcyclohex-3-ene-1-carboxylate
CID 49871243
methyl 2-[(1R,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate
CID 101050724
(6R)-3-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethylspiro[5.5]undeca-1,10-dien-9-one
CID 101792046
ethyl (3R)-3-[(E)-5-[(3S)-3-ethenyl-3-methyloxiran-2-yl]-3-methylpent-2-enyl]-3-methyl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate
CID 132599577
ethyl (1R)-1-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-ene-1-carboxylate
CID 134835024
ethyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-1-(3-oxobutyl)cyclohex-2-ene-1-carboxylate
CID 134835025
4-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-one
CID 134870496
methyl 5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-oxopentanoate
CID 134918902
methyl 2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate
CID 134983703

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate?
The IUPAC name of methyl 2-[(1S,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate (CID 134983704) is methyl 2-[(1S,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate?
The canonical SMILES for methyl 2-[(1S,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate is CCCCC1=C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]1(C)CC(=O)OC.
What is the InChIKey of methyl 2-[(1S,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate?
The InChIKey is LPPWNGGYSIOZDL-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H38O3Si/c1-9-10-11-16-14-17(23-24(7,8)19(2,3)4)12-13-20(16,5)15-18(21)22-6/h14,17H,9-13,15H2,1-8H3/t17-,20-/m0/s1.
What are the key properties of methyl 2-[(1S,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate?
methyl 2-[(1S,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate has a molecular weight of 354.61 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate is sourced from PubChem (CID 134983704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).