ethyl 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexyl]acetate

C19H36O3Si — CID 46894845

IUPACethyl 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexyl]acetate
SMILESC=CC[C@H]1CCCC[C@@]1(CC(=O)OCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O3Si/c1-8-12-16-13-10-11-14-19(16,15-17(20)21-9-2)22-23(6,7)18(3,4)5/h8,16H,1,9-15H2,2-7H3/t16-,19-/m0/s1
InChIKeyQEJOVPTYWBCNII-LPHOPBHVSA-N
MW340.58 g/mol
LogP5.47
Rot. Bonds7

About ethyl 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexyl]acetate

ethyl 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexyl]acetate (PubChem CID 46894845) has the molecular formula C19H36O3Si and a molecular weight of 340.58 g/mol. Its IUPAC name is ethyl 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexyl]acetate
PubChem CID46894845
Molecular FormulaC19H36O3Si
Molecular Weight340.58 g/mol
Exact Mass340.24
IUPAC Nameethyl 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexyl]acetate
SMILESC=CC[C@H]1CCCC[C@@]1(CC(=O)OCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O3Si/c1-8-12-16-13-10-11-14-19(16,15-17(20)21-9-2)22-23(6,7)18(3,4)5/h8,16H,1,9-15H2,2-7H3/t16-,19-/m0/s1
InChIKeyQEJOVPTYWBCNII-LPHOPBHVSA-N
XLogP5.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.58
LogP ≤ 55.47
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'}

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Related Compounds

trans-methyl (1R,2R)-2-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate
CID 11120961
Diethyl 2-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]prop-2-enyl]propanedioate
CID 19904697
Diethyl 2-[7-[tert-butyl(dimethyl)silyl]oxyoct-1-en-3-yl]propanedioate
CID 53878703
Ethyl 2-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexane-1-carboxylate
CID 141338567
cis-ethyl (1S,2S)-2-[(E)-2-trimethylsilylethenyl]cyclohexane-1-carboxylate
CID 10824865
trans-ethyl (1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate
CID 10893195
Ethyl 2-prop-2-enyl-2-trimethylsilyloxycyclododecane-1-carboxylate
CID 11014077
trans-(1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylic acid
CID 11066952
methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-2-yl]-5-methyloxan-2-yl]propanoate
CID 11475450
cis-methyl (1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexane-1-carboxylate
CID 11781947
trans-methyl (1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexane-1-carboxylate
CID 15214228
ethyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]acetate
CID 46894815

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexyl]acetate?
The IUPAC name of ethyl 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexyl]acetate (CID 46894845) is ethyl 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexyl]acetate?
The canonical SMILES for ethyl 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexyl]acetate is C=CC[C@H]1CCCC[C@@]1(CC(=O)OCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexyl]acetate?
The InChIKey is QEJOVPTYWBCNII-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H36O3Si/c1-8-12-16-13-10-11-14-19(16,15-17(20)21-9-2)22-23(6,7)18(3,4)5/h8,16H,1,9-15H2,2-7H3/t16-,19-/m0/s1.
What are the key properties of ethyl 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexyl]acetate?
ethyl 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexyl]acetate has a molecular weight of 340.58 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexyl]acetate is sourced from PubChem (CID 46894845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).