bis(1-butylsilylbutyl) 2-methylidenebutanedioate

C21H42O4Si2 — CID 173067145

IUPACbis(1-butylsilylbutyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC(CCC)[SiH2]CCCC)C(=O)OC(CCC)[SiH2]CCCC
InChIInChI=1S/C21H42O4Si2/c1-6-10-14-26-19(12-8-3)24-18(22)16-17(5)21(23)25-20(13-9-4)27-15-11-7-2/h19-20H,5-16,26-27H2,1-4H3
InChIKeyMWQDEYZMMBTYQS-UHFFFAOYSA-N
MW414.74 g/mol
LogP4.05
Rot. Bonds17

About bis(1-butylsilylbutyl) 2-methylidenebutanedioate

bis(1-butylsilylbutyl) 2-methylidenebutanedioate (PubChem CID 173067145) has the molecular formula C21H42O4Si2 and a molecular weight of 414.74 g/mol. Its IUPAC name is bis(1-butylsilylbutyl) 2-methylidenebutanedioate.

Molecular Properties

Compound Namebis(1-butylsilylbutyl) 2-methylidenebutanedioate
PubChem CID173067145
Molecular FormulaC21H42O4Si2
Molecular Weight414.74 g/mol
Exact Mass414.26
IUPAC Namebis(1-butylsilylbutyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC(CCC)[SiH2]CCCC)C(=O)OC(CCC)[SiH2]CCCC
InChIInChI=1S/C21H42O4Si2/c1-6-10-14-26-19(12-8-3)24-18(22)16-17(5)21(23)25-20(13-9-4)27-15-11-7-2/h19-20H,5-16,26-27H2,1-4H3
InChIKeyMWQDEYZMMBTYQS-UHFFFAOYSA-N
XLogP4.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.74
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

4-O-(2-ethylhexyl) 1-O-propan-2-yl 2-methylidenebutanedioate
CID 139842373
1-O-(1-methylsulfonylpropan-2-yl) 4-O-octan-2-yl 2-methylidenebutanedioate
CID 155255756
heptan-3-yl 2-methylidenebutanoate
CID 156770774
bis(5-butoxy-3-oxopentan-2-yl) 2-methylidenebutanedioate
CID 139902547
4-(1-hydroxyhexoxy)-2-methylidene-4-oxobutanoic acid
CID 121395516
1-O-(2-methylsulfonylethyl) 4-O-octan-4-yl 2-methylidenebutanedioate
CID 162516664
bis[1-(2-hexoxyethoxy)-1-oxopropan-2-yl] 2-methylidenebutanedioate
CID 141044769
dipentyl 2-methylidenebutanedioate
CID 18618577
1-O-(1-methoxypropan-2-yl) 4-O-octyl 2-methylidenebutanedioate
CID 155255429
1-fluoroheptyl 2-methylidenetetradecanoate
CID 156699998
dioctacosyl 2-methylidenebutanedioate
CID 175314352
4-O-hexyl 1-O-octyl 2-methylidenebutanedioate
CID 174828394

Frequently Asked Questions

What is the IUPAC name of bis(1-butylsilylbutyl) 2-methylidenebutanedioate?
The IUPAC name of bis(1-butylsilylbutyl) 2-methylidenebutanedioate (CID 173067145) is bis(1-butylsilylbutyl) 2-methylidenebutanedioate.
What is the SMILES notation for bis(1-butylsilylbutyl) 2-methylidenebutanedioate?
The canonical SMILES for bis(1-butylsilylbutyl) 2-methylidenebutanedioate is C=C(CC(=O)OC(CCC)[SiH2]CCCC)C(=O)OC(CCC)[SiH2]CCCC.
What is the InChIKey of bis(1-butylsilylbutyl) 2-methylidenebutanedioate?
The InChIKey is MWQDEYZMMBTYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O4Si2/c1-6-10-14-26-19(12-8-3)24-18(22)16-17(5)21(23)25-20(13-9-4)27-15-11-7-2/h19-20H,5-16,26-27H2,1-4H3.
What are the key properties of bis(1-butylsilylbutyl) 2-methylidenebutanedioate?
bis(1-butylsilylbutyl) 2-methylidenebutanedioate has a molecular weight of 414.74 g/mol, XLogP of 4.05, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-butylsilylbutyl) 2-methylidenebutanedioate is sourced from PubChem (CID 173067145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).