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

C27H42O5Si — CID 12966268

IUPACdiethyl 2-prop-2-ynyl-2-[2-prop-2-ynyl-3-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]propanedioate
SMILESC#CCC1=C(O[Si](C(C)C)(C(C)C)C(C)C)CCC1C(CC#C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C27H42O5Si/c1-11-15-22-23(27(18-12-2,25(28)30-13-3)26(29)31-14-4)16-17-24(22)32-33(19(5)6,20(7)8)21(9)10/h1-2,19-21,23H,13-18H2,3-10H3
InChIKeyNCJBPVPJOZJAOL-UHFFFAOYSA-N
MW474.71 g/mol
LogP6.00
Rot. Bonds12

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

diethyl 2-prop-2-ynyl-2-[2-prop-2-ynyl-3-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]propanedioate (PubChem CID 12966268) has the molecular formula C27H42O5Si and a molecular weight of 474.71 g/mol. Its IUPAC name is diethyl 2-prop-2-ynyl-2-[2-prop-2-ynyl-3-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-prop-2-ynyl-2-[2-prop-2-ynyl-3-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]propanedioate
PubChem CID12966268
Molecular FormulaC27H42O5Si
Molecular Weight474.71 g/mol
Exact Mass474.28
IUPAC Namediethyl 2-prop-2-ynyl-2-[2-prop-2-ynyl-3-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]propanedioate
SMILESC#CCC1=C(O[Si](C(C)C)(C(C)C)C(C)C)CCC1C(CC#C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C27H42O5Si/c1-11-15-22-23(27(18-12-2,25(28)30-13-3)26(29)31-14-4)16-17-24(22)32-33(19(5)6,20(7)8)21(9)10/h1-2,19-21,23H,13-18H2,3-10H3
InChIKeyNCJBPVPJOZJAOL-UHFFFAOYSA-N
XLogP6.00
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.71
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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Related Compounds

diethyl 2-(2-methylpropyl)-2-prop-2-ynylpropanedioate
CID 103972782
ethyl 2-cyano-2-cyclohexylpent-4-ynoate
CID 11673095
ethyl 2-cyclohexyl-2-(prop-2-ynylamino)propanoate
CID 63323924
diethyl 2-cyclopentyl-2-(2-methylpropyl)propanedioate
CID 70189214
ethyl 2-cyclopropyl-2-(ethylamino)propanoate
CID 60788384
ethyl 2-cyclopropyl-2-(methylamino)propanoate
CID 60788390
ethyl 4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylate
CID 58512387
ethyl (E)-5,5-dimethyl-4-tri(propan-2-yl)silyloxyoct-2-en-7-ynoate
CID 10893905
diethyl 2-(1,1-dioxothiolan-3-yl)-2-propan-2-ylpropanedioate
CID 103972504
ethyl (2S)-2-methyl-2-triethylsilyloxypent-4-ynoate
CID 125493476
2-ethoxycarbonyl-4-methyl-2-(oxan-4-yl)pentanoic acid
CID 103973928
dimethyl 2-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate
CID 135071651

Frequently Asked Questions

What is the IUPAC name of diethyl 2-prop-2-ynyl-2-[2-prop-2-ynyl-3-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]propanedioate?
The IUPAC name of diethyl 2-prop-2-ynyl-2-[2-prop-2-ynyl-3-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]propanedioate (CID 12966268) is diethyl 2-prop-2-ynyl-2-[2-prop-2-ynyl-3-tri(propan-2-yl)silyloxycyclopent-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)silyloxycyclopent-2-en-1-yl]propanedioate?
The canonical SMILES for diethyl 2-prop-2-ynyl-2-[2-prop-2-ynyl-3-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]propanedioate is C#CCC1=C(O[Si](C(C)C)(C(C)C)C(C)C)CCC1C(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)silyloxycyclopent-2-en-1-yl]propanedioate?
The InChIKey is NCJBPVPJOZJAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O5Si/c1-11-15-22-23(27(18-12-2,25(28)30-13-3)26(29)31-14-4)16-17-24(22)32-33(19(5)6,20(7)8)21(9)10/h1-2,19-21,23H,13-18H2,3-10H3.
What are the key properties of diethyl 2-prop-2-ynyl-2-[2-prop-2-ynyl-3-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]propanedioate?
diethyl 2-prop-2-ynyl-2-[2-prop-2-ynyl-3-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]propanedioate has a molecular weight of 474.71 g/mol, XLogP of 6.00, 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)silyloxycyclopent-2-en-1-yl]propanedioate is sourced from PubChem (CID 12966268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).