ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylcyclohexane-1-carboxylate

C18H34O3Si — CID 58292019

IUPACethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CCC1(C(=O)OCC)CCC(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C18H34O3Si/c1-8-12-18(16(19)20-9-2)13-10-15(11-14-18)21-22(6,7)17(3,4)5/h8,15H,1,9-14H2,2-7H3
InChIKeyYDLSAPCZDAOLRX-UHFFFAOYSA-N
MW326.55 g/mol
LogP5.08
Rot. Bonds6

About ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylcyclohexane-1-carboxylate

ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylcyclohexane-1-carboxylate (PubChem CID 58292019) has the molecular formula C18H34O3Si and a molecular weight of 326.55 g/mol. Its IUPAC name is ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylcyclohexane-1-carboxylate
PubChem CID58292019
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Nameethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CCC1(C(=O)OCC)CCC(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C18H34O3Si/c1-8-12-18(16(19)20-9-2)13-10-15(11-14-18)21-22(6,7)17(3,4)5/h8,15H,1,9-14H2,2-7H3
InChIKeyYDLSAPCZDAOLRX-UHFFFAOYSA-N
XLogP5.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.55
LogP ≤ 55.08
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

[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-3,3-dimethyl-4-oxohept-6-en-2-yl] acetate
CID 56590301
[(1R,6S)-4,6-dimethylcyclohex-3-en-1-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate
CID 135009086
[(1R,6S)-4,6-dimethylcyclohex-3-en-1-yl] (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylnon-8-enoate
CID 178342085
Ethyl 4-[(tert-butyldimethylsilyl)oxy]-1-methylcyclohexanecarboxylate
CID 58230906
Ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-ethylcyclohexane-1-carboxylate
CID 58597177
methyl 4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-5-methoxy-5-oxopent-2-enyl]cyclohexane-1-carboxylate
CID 70262120
Methyl trans-4-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-1-(2-propen-1-yl)cyclohexanecarboxylate
CID 70262609
(6S,7S,9E,12R)-6-(tert-Butyldimethylsilyloxy)-12-isopropyl-7-methyloxacyclododec-9-en-2-one
CID 89570972
Methyl 4-[tert-butyl(dimethyl)silyl]oxy-1-ethylcyclohexane-1-carboxylate
CID 89694054
(6S,7S,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-12-propan-2-yl-1-oxacyclododec-9-en-2-one
CID 123463497
(6S,7S,9Z,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-12-propan-2-yl-1-oxacyclododec-9-en-2-one
CID 140658617
Ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylprop-2-enyl)cyclohexane-1-carboxylate
CID 140874829

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylcyclohexane-1-carboxylate (CID 58292019) is ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylcyclohexane-1-carboxylate is C=CCC1(C(=O)OCC)CCC(O[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylcyclohexane-1-carboxylate?
The InChIKey is YDLSAPCZDAOLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3Si/c1-8-12-18(16(19)20-9-2)13-10-15(11-14-18)21-22(6,7)17(3,4)5/h8,15H,1,9-14H2,2-7H3.
What are the key properties of ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylcyclohexane-1-carboxylate?
ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylcyclohexane-1-carboxylate has a molecular weight of 326.55 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 58292019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).