3-methylbutyl 2,3-dimethoxy-3-[2-methoxy-3-silyl-4,5-bis(trimethylsilyloxy)phenyl]prop-2-enoate

C23H42O7Si3 — CID 137330089

IUPAC3-methylbutyl 2,3-dimethoxy-3-[2-methoxy-3-silyl-4,5-bis(trimethylsilyloxy)phenyl]prop-2-enoate
SMILESCOC(C(=O)OCCC(C)C)=C(OC)c1cc(O[Si](C)(C)C)c(O[Si](C)(C)C)c([SiH3])c1OC
InChIInChI=1S/C23H42O7Si3/c1-15(2)12-13-28-23(24)21(27-5)18(25-3)16-14-17(29-32(6,7)8)20(30-33(9,10)11)22(31)19(16)26-4/h14-15H,12-13H2,1-11,31H3
InChIKeyOTSUUXGQLZYTOP-UHFFFAOYSA-N
MW514.84 g/mol
LogP3.66
Rot. Bonds12

About 3-methylbutyl 2,3-dimethoxy-3-[2-methoxy-3-silyl-4,5-bis(trimethylsilyloxy)phenyl]prop-2-enoate

3-methylbutyl 2,3-dimethoxy-3-[2-methoxy-3-silyl-4,5-bis(trimethylsilyloxy)phenyl]prop-2-enoate (PubChem CID 137330089) has the molecular formula C23H42O7Si3 and a molecular weight of 514.84 g/mol. Its IUPAC name is 3-methylbutyl 2,3-dimethoxy-3-[2-methoxy-3-silyl-4,5-bis(trimethylsilyloxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name3-methylbutyl 2,3-dimethoxy-3-[2-methoxy-3-silyl-4,5-bis(trimethylsilyloxy)phenyl]prop-2-enoate
PubChem CID137330089
Molecular FormulaC23H42O7Si3
Molecular Weight514.84 g/mol
Exact Mass514.22
IUPAC Name3-methylbutyl 2,3-dimethoxy-3-[2-methoxy-3-silyl-4,5-bis(trimethylsilyloxy)phenyl]prop-2-enoate
SMILESCOC(C(=O)OCCC(C)C)=C(OC)c1cc(O[Si](C)(C)C)c(O[Si](C)(C)C)c([SiH3])c1OC
InChIInChI=1S/C23H42O7Si3/c1-15(2)12-13-28-23(24)21(27-5)18(25-3)16-14-17(29-32(6,7)8)20(30-33(9,10)11)22(31)19(16)26-4/h14-15H,12-13H2,1-11,31H3
InChIKeyOTSUUXGQLZYTOP-UHFFFAOYSA-N
XLogP3.66
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.84
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2,3-dimethoxy-3-[2-methoxy-3-silyl-4,5-bis(trimethylsilyloxy)phenyl]prop-2-enoate?
The IUPAC name of 3-methylbutyl 2,3-dimethoxy-3-[2-methoxy-3-silyl-4,5-bis(trimethylsilyloxy)phenyl]prop-2-enoate (CID 137330089) is 3-methylbutyl 2,3-dimethoxy-3-[2-methoxy-3-silyl-4,5-bis(trimethylsilyloxy)phenyl]prop-2-enoate.
What is the SMILES notation for 3-methylbutyl 2,3-dimethoxy-3-[2-methoxy-3-silyl-4,5-bis(trimethylsilyloxy)phenyl]prop-2-enoate?
The canonical SMILES for 3-methylbutyl 2,3-dimethoxy-3-[2-methoxy-3-silyl-4,5-bis(trimethylsilyloxy)phenyl]prop-2-enoate is COC(C(=O)OCCC(C)C)=C(OC)c1cc(O[Si](C)(C)C)c(O[Si](C)(C)C)c([SiH3])c1OC.
What is the InChIKey of 3-methylbutyl 2,3-dimethoxy-3-[2-methoxy-3-silyl-4,5-bis(trimethylsilyloxy)phenyl]prop-2-enoate?
The InChIKey is OTSUUXGQLZYTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O7Si3/c1-15(2)12-13-28-23(24)21(27-5)18(25-3)16-14-17(29-32(6,7)8)20(30-33(9,10)11)22(31)19(16)26-4/h14-15H,12-13H2,1-11,31H3.
What are the key properties of 3-methylbutyl 2,3-dimethoxy-3-[2-methoxy-3-silyl-4,5-bis(trimethylsilyloxy)phenyl]prop-2-enoate?
3-methylbutyl 2,3-dimethoxy-3-[2-methoxy-3-silyl-4,5-bis(trimethylsilyloxy)phenyl]prop-2-enoate has a molecular weight of 514.84 g/mol, XLogP of 3.66, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2,3-dimethoxy-3-[2-methoxy-3-silyl-4,5-bis(trimethylsilyloxy)phenyl]prop-2-enoate is sourced from PubChem (CID 137330089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).