ethyl 4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylate

C18H36O3Si — CID 58512387

IUPACethyl 4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O[Si](C(C)C)(C(C)C)C(C)C)CC1
InChIInChI=1S/C18H36O3Si/c1-8-20-18(19)16-9-11-17(12-10-16)21-22(13(2)3,14(4)5)15(6)7/h13-17H,8-12H2,1-7H3
InChIKeyXKKRQTOECUOVDY-UHFFFAOYSA-N
MW328.57 g/mol
LogP5.30
Rot. Bonds7

About ethyl 4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylate

ethyl 4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylate (PubChem CID 58512387) has the molecular formula C18H36O3Si and a molecular weight of 328.57 g/mol. Its IUPAC name is ethyl 4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylate
PubChem CID58512387
Molecular FormulaC18H36O3Si
Molecular Weight328.57 g/mol
Exact Mass328.24
IUPAC Nameethyl 4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O[Si](C(C)C)(C(C)C)C(C)C)CC1
InChIInChI=1S/C18H36O3Si/c1-8-20-18(19)16-9-11-17(12-10-16)21-22(13(2)3,14(4)5)15(6)7/h13-17H,8-12H2,1-7H3
InChIKeyXKKRQTOECUOVDY-UHFFFAOYSA-N
XLogP5.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.57
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylate (CID 58512387) is ethyl 4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylate is CCOC(=O)C1CCC(O[Si](C(C)C)(C(C)C)C(C)C)CC1.
What is the InChIKey of ethyl 4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylate?
The InChIKey is XKKRQTOECUOVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3Si/c1-8-20-18(19)16-9-11-17(12-10-16)21-22(13(2)3,14(4)5)15(6)7/h13-17H,8-12H2,1-7H3.
What are the key properties of ethyl 4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylate?
ethyl 4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylate has a molecular weight of 328.57 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylate is sourced from PubChem (CID 58512387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).