dimethyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate

C25H46O7Si — CID 67083415

IUPACdimethyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate
SMILESCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1OC(C)(C)OC1C(=CC(=O)OC)C(=O)OC
InChIInChI=1S/C25H46O7Si/c1-11-12-13-14-15-16-19(32-33(9,10)24(2,3)4)22-21(30-25(5,6)31-22)18(23(27)29-8)17-20(26)28-7/h17,19,21-22H,11-16H2,1-10H3
InChIKeyDSZBDZYOLWNVSH-UHFFFAOYSA-N
MW486.72 g/mol
LogP5.53
Rot. Bonds12

About dimethyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate

dimethyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate (PubChem CID 67083415) has the molecular formula C25H46O7Si and a molecular weight of 486.72 g/mol. Its IUPAC name is dimethyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate
PubChem CID67083415
Molecular FormulaC25H46O7Si
Molecular Weight486.72 g/mol
Exact Mass486.30
IUPAC Namedimethyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate
SMILESCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1OC(C)(C)OC1C(=CC(=O)OC)C(=O)OC
InChIInChI=1S/C25H46O7Si/c1-11-12-13-14-15-16-19(32-33(9,10)24(2,3)4)22-21(30-25(5,6)31-22)18(23(27)29-8)17-20(26)28-7/h17,19,21-22H,11-16H2,1-10H3
InChIKeyDSZBDZYOLWNVSH-UHFFFAOYSA-N
XLogP5.53
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.72
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate?
The IUPAC name of dimethyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate (CID 67083415) is dimethyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate.
What is the SMILES notation for dimethyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate?
The canonical SMILES for dimethyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate is CCCCCCCC(O[Si](C)(C)C(C)(C)C)C1OC(C)(C)OC1C(=CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate?
The InChIKey is DSZBDZYOLWNVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O7Si/c1-11-12-13-14-15-16-19(32-33(9,10)24(2,3)4)22-21(30-25(5,6)31-22)18(23(27)29-8)17-20(26)28-7/h17,19,21-22H,11-16H2,1-10H3.
What are the key properties of dimethyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate?
dimethyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate has a molecular weight of 486.72 g/mol, XLogP of 5.53, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate is sourced from PubChem (CID 67083415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).