ethyl 2-prop-2-enyl-2-trimethylsilyloxycyclododecane-1-carboxylate

C21H40O3Si — CID 11014077

IUPACethyl 2-prop-2-enyl-2-trimethylsilyloxycyclododecane-1-carboxylate
SMILESC=CCC1(O[Si](C)(C)C)CCCCCCCCCCC1C(=O)OCC
InChIInChI=1S/C21H40O3Si/c1-6-17-21(24-25(3,4)5)18-15-13-11-9-8-10-12-14-16-19(21)20(22)23-7-2/h6,19H,1,7-18H2,2-5H3
InChIKeyNKPRRXOIGKCFHK-UHFFFAOYSA-N
MW368.63 g/mol
LogP6.25
Rot. Bonds6

About ethyl 2-prop-2-enyl-2-trimethylsilyloxycyclododecane-1-carboxylate

ethyl 2-prop-2-enyl-2-trimethylsilyloxycyclododecane-1-carboxylate (PubChem CID 11014077) has the molecular formula C21H40O3Si and a molecular weight of 368.63 g/mol. Its IUPAC name is ethyl 2-prop-2-enyl-2-trimethylsilyloxycyclododecane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-prop-2-enyl-2-trimethylsilyloxycyclododecane-1-carboxylate
PubChem CID11014077
Molecular FormulaC21H40O3Si
Molecular Weight368.63 g/mol
Exact Mass368.27
IUPAC Nameethyl 2-prop-2-enyl-2-trimethylsilyloxycyclododecane-1-carboxylate
SMILESC=CCC1(O[Si](C)(C)C)CCCCCCCCCCC1C(=O)OCC
InChIInChI=1S/C21H40O3Si/c1-6-17-21(24-25(3,4)5)18-15-13-11-9-8-10-12-14-16-19(21)20(22)23-7-2/h6,19H,1,7-18H2,2-5H3
InChIKeyNKPRRXOIGKCFHK-UHFFFAOYSA-N
XLogP6.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.63
LogP ≤ 56.25
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

(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-prop-2-enyloxan-2-one
CID 11150688
Ethyl 2,6-dimethyl-2-prop-2-enyl-3-triethylsilyloxyhept-6-enoate
CID 10893618
(4R,5S,8S)-8-[(2R)-but-3-en-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxocan-2-one
CID 10914388
diethyl 2-[(3E)-3-(trimethylsilylmethylidene)nonan-2-yl]propanedioate
CID 10992304
trans-methyl (1R,2R)-2-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate
CID 11120961
(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylnon-8-enoic acid
CID 24767554
methyl (Z)-10-[tert-butyl(dimethyl)silyl]oxy-3-oxo-6-propan-2-yldec-7-enoate
CID 134833524
dimethyl 2-[(E)-1-trimethylsilyloct-1-en-3-yl]propanedioate
CID 134900427
diethyl 2-[(4S)-tetradeca-1,2,13-trien-4-yl]propanedioate
CID 134947379
(4S,5S,6S)-6-ethyl-5-methyl-4-prop-2-enyl-4-trimethylsilyloxyoxan-2-one
CID 134966756
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-prop-2-enyl-2-trimethylsilyloxycyclododecane-1-carboxylate?
The IUPAC name of ethyl 2-prop-2-enyl-2-trimethylsilyloxycyclododecane-1-carboxylate (CID 11014077) is ethyl 2-prop-2-enyl-2-trimethylsilyloxycyclododecane-1-carboxylate.
What is the SMILES notation for ethyl 2-prop-2-enyl-2-trimethylsilyloxycyclododecane-1-carboxylate?
The canonical SMILES for ethyl 2-prop-2-enyl-2-trimethylsilyloxycyclododecane-1-carboxylate is C=CCC1(O[Si](C)(C)C)CCCCCCCCCCC1C(=O)OCC.
What is the InChIKey of ethyl 2-prop-2-enyl-2-trimethylsilyloxycyclododecane-1-carboxylate?
The InChIKey is NKPRRXOIGKCFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O3Si/c1-6-17-21(24-25(3,4)5)18-15-13-11-9-8-10-12-14-16-19(21)20(22)23-7-2/h6,19H,1,7-18H2,2-5H3.
What are the key properties of ethyl 2-prop-2-enyl-2-trimethylsilyloxycyclododecane-1-carboxylate?
ethyl 2-prop-2-enyl-2-trimethylsilyloxycyclododecane-1-carboxylate has a molecular weight of 368.63 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-prop-2-enyl-2-trimethylsilyloxycyclododecane-1-carboxylate is sourced from PubChem (CID 11014077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).