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

C28H44O5Si — CID 11363814

IUPACdiethyl 2-prop-2-ynyl-2-[2-prop-2-ynyl-3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate
SMILESC#CCC1=C(O[Si](C(C)C)(C(C)C)C(C)C)CCCC1C(CC#C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C28H44O5Si/c1-11-16-23-24(28(19-12-2,26(29)31-13-3)27(30)32-14-4)17-15-18-25(23)33-34(20(5)6,21(7)8)22(9)10/h1-2,20-22,24H,13-19H2,3-10H3
InChIKeyJKRHDQOULVEXGG-UHFFFAOYSA-N
MW488.74 g/mol
LogP6.39
Rot. Bonds12

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

diethyl 2-prop-2-ynyl-2-[2-prop-2-ynyl-3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate (PubChem CID 11363814) has the molecular formula C28H44O5Si and a molecular weight of 488.74 g/mol. Its IUPAC name is diethyl 2-prop-2-ynyl-2-[2-prop-2-ynyl-3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-prop-2-ynyl-2-[2-prop-2-ynyl-3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate
PubChem CID11363814
Molecular FormulaC28H44O5Si
Molecular Weight488.74 g/mol
Exact Mass488.30
IUPAC Namediethyl 2-prop-2-ynyl-2-[2-prop-2-ynyl-3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate
SMILESC#CCC1=C(O[Si](C(C)C)(C(C)C)C(C)C)CCCC1C(CC#C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C28H44O5Si/c1-11-16-23-24(28(19-12-2,26(29)31-13-3)27(30)32-14-4)17-15-18-25(23)33-34(20(5)6,21(7)8)22(9)10/h1-2,20-22,24H,13-19H2,3-10H3
InChIKeyJKRHDQOULVEXGG-UHFFFAOYSA-N
XLogP6.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.74
LogP ≤ 56.39
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-[2-prop-2-ynyl-3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate?
The IUPAC name of diethyl 2-prop-2-ynyl-2-[2-prop-2-ynyl-3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate (CID 11363814) is diethyl 2-prop-2-ynyl-2-[2-prop-2-ynyl-3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate.
What is the SMILES notation for diethyl 2-prop-2-ynyl-2-[2-prop-2-ynyl-3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate?
The canonical SMILES for diethyl 2-prop-2-ynyl-2-[2-prop-2-ynyl-3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate is C#CCC1=C(O[Si](C(C)C)(C(C)C)C(C)C)CCCC1C(CC#C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-prop-2-ynyl-2-[2-prop-2-ynyl-3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate?
The InChIKey is JKRHDQOULVEXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O5Si/c1-11-16-23-24(28(19-12-2,26(29)31-13-3)27(30)32-14-4)17-15-18-25(23)33-34(20(5)6,21(7)8)22(9)10/h1-2,20-22,24H,13-19H2,3-10H3.
What are the key properties of diethyl 2-prop-2-ynyl-2-[2-prop-2-ynyl-3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate?
diethyl 2-prop-2-ynyl-2-[2-prop-2-ynyl-3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate has a molecular weight of 488.74 g/mol, XLogP of 6.39, 12 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-[2-prop-2-ynyl-3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate is sourced from PubChem (CID 11363814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).