diethyl 2-prop-2-ynyl-2-[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate

C25H42O5Si — CID 12966267

IUPACdiethyl 2-prop-2-ynyl-2-[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate
SMILESC#CCC(C(=O)OCC)(C(=O)OCC)C1C=C(O[Si](C(C)C)(C(C)C)C(C)C)CCC1
InChIInChI=1S/C25H42O5Si/c1-10-16-25(23(26)28-11-2,24(27)29-12-3)21-14-13-15-22(17-21)30-31(18(4)5,19(6)7)20(8)9/h1,17-21H,11-16H2,2-9H3
InChIKeyCCEFNBGRRAILRK-UHFFFAOYSA-N
MW450.69 g/mol
LogP6.00
Rot. Bonds11

About diethyl 2-prop-2-ynyl-2-[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate

diethyl 2-prop-2-ynyl-2-[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate (PubChem CID 12966267) has the molecular formula C25H42O5Si and a molecular weight of 450.69 g/mol. Its IUPAC name is diethyl 2-prop-2-ynyl-2-[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-prop-2-ynyl-2-[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate
PubChem CID12966267
Molecular FormulaC25H42O5Si
Molecular Weight450.69 g/mol
Exact Mass450.28
IUPAC Namediethyl 2-prop-2-ynyl-2-[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate
SMILESC#CCC(C(=O)OCC)(C(=O)OCC)C1C=C(O[Si](C(C)C)(C(C)C)C(C)C)CCC1
InChIInChI=1S/C25H42O5Si/c1-10-16-25(23(26)28-11-2,24(27)29-12-3)21-14-13-15-22(17-21)30-31(18(4)5,19(6)7)20(8)9/h1,17-21H,11-16H2,2-9H3
InChIKeyCCEFNBGRRAILRK-UHFFFAOYSA-N
XLogP6.00
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.69
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-prop-2-ynyl-2-[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate?
The IUPAC name of diethyl 2-prop-2-ynyl-2-[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate (CID 12966267) is diethyl 2-prop-2-ynyl-2-[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate.
What is the SMILES notation for diethyl 2-prop-2-ynyl-2-[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate?
The canonical SMILES for diethyl 2-prop-2-ynyl-2-[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate is C#CCC(C(=O)OCC)(C(=O)OCC)C1C=C(O[Si](C(C)C)(C(C)C)C(C)C)CCC1.
What is the InChIKey of diethyl 2-prop-2-ynyl-2-[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate?
The InChIKey is CCEFNBGRRAILRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O5Si/c1-10-16-25(23(26)28-11-2,24(27)29-12-3)21-14-13-15-22(17-21)30-31(18(4)5,19(6)7)20(8)9/h1,17-21H,11-16H2,2-9H3.
What are the key properties of diethyl 2-prop-2-ynyl-2-[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate?
diethyl 2-prop-2-ynyl-2-[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate has a molecular weight of 450.69 g/mol, XLogP of 6.00, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-prop-2-ynyl-2-[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate is sourced from PubChem (CID 12966267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).