ethyl 1-[3-hydroxy-1,5-bis(trimethylsilyl)penta-1,4-diyn-3-yl]-3-methylidenecyclohexane-1-carboxylate

C21H34O3Si2 — CID 11552875

IUPACethyl 1-[3-hydroxy-1,5-bis(trimethylsilyl)penta-1,4-diyn-3-yl]-3-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCCC(C(=O)OCC)(C(O)(C#C[Si](C)(C)C)C#C[Si](C)(C)C)C1
InChIInChI=1S/C21H34O3Si2/c1-9-24-19(22)20(12-10-11-18(2)17-20)21(23,13-15-25(3,4)5)14-16-26(6,7)8/h23H,2,9-12,17H2,1,3-8H3
InChIKeyLOCFWZCXNTZBSX-UHFFFAOYSA-N
MW390.67 g/mol
LogP4.16
Rot. Bonds3

About ethyl 1-[3-hydroxy-1,5-bis(trimethylsilyl)penta-1,4-diyn-3-yl]-3-methylidenecyclohexane-1-carboxylate

ethyl 1-[3-hydroxy-1,5-bis(trimethylsilyl)penta-1,4-diyn-3-yl]-3-methylidenecyclohexane-1-carboxylate (PubChem CID 11552875) has the molecular formula C21H34O3Si2 and a molecular weight of 390.67 g/mol. Its IUPAC name is ethyl 1-[3-hydroxy-1,5-bis(trimethylsilyl)penta-1,4-diyn-3-yl]-3-methylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-hydroxy-1,5-bis(trimethylsilyl)penta-1,4-diyn-3-yl]-3-methylidenecyclohexane-1-carboxylate
PubChem CID11552875
Molecular FormulaC21H34O3Si2
Molecular Weight390.67 g/mol
Exact Mass390.20
IUPAC Nameethyl 1-[3-hydroxy-1,5-bis(trimethylsilyl)penta-1,4-diyn-3-yl]-3-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCCC(C(=O)OCC)(C(O)(C#C[Si](C)(C)C)C#C[Si](C)(C)C)C1
InChIInChI=1S/C21H34O3Si2/c1-9-24-19(22)20(12-10-11-18(2)17-20)21(23,13-15-25(3,4)5)14-16-26(6,7)8/h23H,2,9-12,17H2,1,3-8H3
InChIKeyLOCFWZCXNTZBSX-UHFFFAOYSA-N
XLogP4.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.67
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-hydroxy-1,5-bis(trimethylsilyl)penta-1,4-diyn-3-yl]-3-methylidenecyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[3-hydroxy-1,5-bis(trimethylsilyl)penta-1,4-diyn-3-yl]-3-methylidenecyclohexane-1-carboxylate (CID 11552875) is ethyl 1-[3-hydroxy-1,5-bis(trimethylsilyl)penta-1,4-diyn-3-yl]-3-methylidenecyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[3-hydroxy-1,5-bis(trimethylsilyl)penta-1,4-diyn-3-yl]-3-methylidenecyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[3-hydroxy-1,5-bis(trimethylsilyl)penta-1,4-diyn-3-yl]-3-methylidenecyclohexane-1-carboxylate is C=C1CCCC(C(=O)OCC)(C(O)(C#C[Si](C)(C)C)C#C[Si](C)(C)C)C1.
What is the InChIKey of ethyl 1-[3-hydroxy-1,5-bis(trimethylsilyl)penta-1,4-diyn-3-yl]-3-methylidenecyclohexane-1-carboxylate?
The InChIKey is LOCFWZCXNTZBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3Si2/c1-9-24-19(22)20(12-10-11-18(2)17-20)21(23,13-15-25(3,4)5)14-16-26(6,7)8/h23H,2,9-12,17H2,1,3-8H3.
What are the key properties of ethyl 1-[3-hydroxy-1,5-bis(trimethylsilyl)penta-1,4-diyn-3-yl]-3-methylidenecyclohexane-1-carboxylate?
ethyl 1-[3-hydroxy-1,5-bis(trimethylsilyl)penta-1,4-diyn-3-yl]-3-methylidenecyclohexane-1-carboxylate has a molecular weight of 390.67 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-hydroxy-1,5-bis(trimethylsilyl)penta-1,4-diyn-3-yl]-3-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 11552875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).