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

C23H38O5Si — CID 11281647

IUPACdimethyl 2-prop-2-ynyl-2-[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate
SMILESC#CCC(C(=O)OC)(C(=O)OC)C1C=C(O[Si](C(C)C)(C(C)C)C(C)C)CCC1
InChIInChI=1S/C23H38O5Si/c1-10-14-23(21(24)26-8,22(25)27-9)19-12-11-13-20(15-19)28-29(16(2)3,17(4)5)18(6)7/h1,15-19H,11-14H2,2-9H3
InChIKeyNHGVQTKOLTZZHA-UHFFFAOYSA-N
MW422.64 g/mol
LogP5.22
Rot. Bonds9

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

dimethyl 2-prop-2-ynyl-2-[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate (PubChem CID 11281647) has the molecular formula C23H38O5Si and a molecular weight of 422.64 g/mol. Its IUPAC name is dimethyl 2-prop-2-ynyl-2-[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-prop-2-ynyl-2-[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate
PubChem CID11281647
Molecular FormulaC23H38O5Si
Molecular Weight422.64 g/mol
Exact Mass422.25
IUPAC Namedimethyl 2-prop-2-ynyl-2-[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate
SMILESC#CCC(C(=O)OC)(C(=O)OC)C1C=C(O[Si](C(C)C)(C(C)C)C(C)C)CCC1
InChIInChI=1S/C23H38O5Si/c1-10-14-23(21(24)26-8,22(25)27-9)19-12-11-13-20(15-19)28-29(16(2)3,17(4)5)18(6)7/h1,15-19H,11-14H2,2-9H3
InChIKeyNHGVQTKOLTZZHA-UHFFFAOYSA-N
XLogP5.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.64
LogP ≤ 55.22
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 dimethyl 2-prop-2-ynyl-2-[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate?
The IUPAC name of dimethyl 2-prop-2-ynyl-2-[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate (CID 11281647) is dimethyl 2-prop-2-ynyl-2-[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate.
What is the SMILES notation for dimethyl 2-prop-2-ynyl-2-[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate?
The canonical SMILES for dimethyl 2-prop-2-ynyl-2-[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate is C#CCC(C(=O)OC)(C(=O)OC)C1C=C(O[Si](C(C)C)(C(C)C)C(C)C)CCC1.
What is the InChIKey of dimethyl 2-prop-2-ynyl-2-[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate?
The InChIKey is NHGVQTKOLTZZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O5Si/c1-10-14-23(21(24)26-8,22(25)27-9)19-12-11-13-20(15-19)28-29(16(2)3,17(4)5)18(6)7/h1,15-19H,11-14H2,2-9H3.
What are the key properties of dimethyl 2-prop-2-ynyl-2-[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate?
dimethyl 2-prop-2-ynyl-2-[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate has a molecular weight of 422.64 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-prop-2-ynyl-2-[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]propanedioate is sourced from PubChem (CID 11281647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).