bis(1-tributylsilylbutyl) 2-methylidenebutanedioate

C37H74O4Si2 — CID 19063308

IUPACbis(1-tributylsilylbutyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC(CCC)[Si](CCCC)(CCCC)CCCC)C(=O)OC(CCC)[Si](CCCC)(CCCC)CCCC
InChIInChI=1S/C37H74O4Si2/c1-10-18-26-42(27-19-11-2,28-20-12-3)35(24-16-7)40-34(38)32-33(9)37(39)41-36(25-17-8)43(29-21-13-4,30-22-14-5)31-23-15-6/h35-36H,9-32H2,1-8H3
InChIKeyWXHBBKSKNUQNDI-UHFFFAOYSA-N
MW639.17 g/mol
LogP12.13
Rot. Bonds29

About bis(1-tributylsilylbutyl) 2-methylidenebutanedioate

bis(1-tributylsilylbutyl) 2-methylidenebutanedioate (PubChem CID 19063308) has the molecular formula C37H74O4Si2 and a molecular weight of 639.17 g/mol. Its IUPAC name is bis(1-tributylsilylbutyl) 2-methylidenebutanedioate.

Molecular Properties

Compound Namebis(1-tributylsilylbutyl) 2-methylidenebutanedioate
PubChem CID19063308
Molecular FormulaC37H74O4Si2
Molecular Weight639.17 g/mol
Exact Mass638.51
IUPAC Namebis(1-tributylsilylbutyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC(CCC)[Si](CCCC)(CCCC)CCCC)C(=O)OC(CCC)[Si](CCCC)(CCCC)CCCC
InChIInChI=1S/C37H74O4Si2/c1-10-18-26-42(27-19-11-2,28-20-12-3)35(24-16-7)40-34(38)32-33(9)37(39)41-36(25-17-8)43(29-21-13-4,30-22-14-5)31-23-15-6/h35-36H,9-32H2,1-8H3
InChIKeyWXHBBKSKNUQNDI-UHFFFAOYSA-N
XLogP12.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.17
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 bis(1-tributylsilylbutyl) 2-methylidenebutanedioate?
The IUPAC name of bis(1-tributylsilylbutyl) 2-methylidenebutanedioate (CID 19063308) is bis(1-tributylsilylbutyl) 2-methylidenebutanedioate.
What is the SMILES notation for bis(1-tributylsilylbutyl) 2-methylidenebutanedioate?
The canonical SMILES for bis(1-tributylsilylbutyl) 2-methylidenebutanedioate is C=C(CC(=O)OC(CCC)[Si](CCCC)(CCCC)CCCC)C(=O)OC(CCC)[Si](CCCC)(CCCC)CCCC.
What is the InChIKey of bis(1-tributylsilylbutyl) 2-methylidenebutanedioate?
The InChIKey is WXHBBKSKNUQNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H74O4Si2/c1-10-18-26-42(27-19-11-2,28-20-12-3)35(24-16-7)40-34(38)32-33(9)37(39)41-36(25-17-8)43(29-21-13-4,30-22-14-5)31-23-15-6/h35-36H,9-32H2,1-8H3.
What are the key properties of bis(1-tributylsilylbutyl) 2-methylidenebutanedioate?
bis(1-tributylsilylbutyl) 2-methylidenebutanedioate has a molecular weight of 639.17 g/mol, XLogP of 12.13, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-tributylsilylbutyl) 2-methylidenebutanedioate is sourced from PubChem (CID 19063308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).