ethyl 3-(3-tripropylsilyloxycyclohex-2-en-1-yl)butanoate

C21H40O3Si — CID 53304458

IUPACethyl 3-(3-tripropylsilyloxycyclohex-2-en-1-yl)butanoate
SMILESCCC[Si](CCC)(CCC)OC1=CC(C(C)CC(=O)OCC)CCC1
InChIInChI=1S/C21H40O3Si/c1-6-13-25(14-7-2,15-8-3)24-20-12-10-11-19(17-20)18(5)16-21(22)23-9-4/h17-19H,6-16H2,1-5H3
InChIKeyZDZDMIPEPRENMA-UHFFFAOYSA-N
MW368.63 g/mol
LogP6.45
Rot. Bonds12

About ethyl 3-(3-tripropylsilyloxycyclohex-2-en-1-yl)butanoate

ethyl 3-(3-tripropylsilyloxycyclohex-2-en-1-yl)butanoate (PubChem CID 53304458) has the molecular formula C21H40O3Si and a molecular weight of 368.63 g/mol. Its IUPAC name is ethyl 3-(3-tripropylsilyloxycyclohex-2-en-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-(3-tripropylsilyloxycyclohex-2-en-1-yl)butanoate
PubChem CID53304458
Molecular FormulaC21H40O3Si
Molecular Weight368.63 g/mol
Exact Mass368.27
IUPAC Nameethyl 3-(3-tripropylsilyloxycyclohex-2-en-1-yl)butanoate
SMILESCCC[Si](CCC)(CCC)OC1=CC(C(C)CC(=O)OCC)CCC1
InChIInChI=1S/C21H40O3Si/c1-6-13-25(14-7-2,15-8-3)24-20-12-10-11-19(17-20)18(5)16-21(22)23-9-4/h17-19H,6-16H2,1-5H3
InChIKeyZDZDMIPEPRENMA-UHFFFAOYSA-N
XLogP6.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.63
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[Tert-butyl(dimethyl)silyl]oxy-3-methyl-4a,5,7,8,9,10,10a,10b-octahydrobenzo[h]isochromen-1-one
CID 14655758
ethyl 2-[(1R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-yl]acetate
CID 24764392
ethyl 2-[(1R,2R)-4,4-dimethyl-2-[(E)-3-trimethylsilylprop-1-enyl]cyclopentyl]acetate
CID 14608161
[(2S)-pent-4-en-2-yl] 2-[(1R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-yl]acetate
CID 16120573
Ethyl 1-[4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-4-methylcyclohex-3-ene-1-carboxylate
CID 49871243
ethyl (1S,2S)-1-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate
CID 54598135
Methyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetate
CID 101142473
2-(4-Methylcyclohex-3-enyl)propyl dodecanoate
CID 129883175
methyl (Z)-10-[tert-butyl(dimethyl)silyl]oxy-3-oxo-6-propan-2-yldec-7-enoate
CID 134833524
ethyl (1R)-1-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate
CID 134835004
Dimethyl 2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]propanedioate
CID 134901574
[(1R,6S)-4,6-dimethylcyclohex-3-en-1-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate
CID 135009086

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-tripropylsilyloxycyclohex-2-en-1-yl)butanoate?
The IUPAC name of ethyl 3-(3-tripropylsilyloxycyclohex-2-en-1-yl)butanoate (CID 53304458) is ethyl 3-(3-tripropylsilyloxycyclohex-2-en-1-yl)butanoate.
What is the SMILES notation for ethyl 3-(3-tripropylsilyloxycyclohex-2-en-1-yl)butanoate?
The canonical SMILES for ethyl 3-(3-tripropylsilyloxycyclohex-2-en-1-yl)butanoate is CCC[Si](CCC)(CCC)OC1=CC(C(C)CC(=O)OCC)CCC1.
What is the InChIKey of ethyl 3-(3-tripropylsilyloxycyclohex-2-en-1-yl)butanoate?
The InChIKey is ZDZDMIPEPRENMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O3Si/c1-6-13-25(14-7-2,15-8-3)24-20-12-10-11-19(17-20)18(5)16-21(22)23-9-4/h17-19H,6-16H2,1-5H3.
What are the key properties of ethyl 3-(3-tripropylsilyloxycyclohex-2-en-1-yl)butanoate?
ethyl 3-(3-tripropylsilyloxycyclohex-2-en-1-yl)butanoate has a molecular weight of 368.63 g/mol, XLogP of 6.45, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-tripropylsilyloxycyclohex-2-en-1-yl)butanoate is sourced from PubChem (CID 53304458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).