acetic acid;isocyanatomethyl-dimethoxy-methylsilane;4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;2-(2-methylprop-2-enoyloxy)ethyl 4-[[dimethoxy(methyl)silyl]methylamino]-4-oxobutanoate

C31H54N2O18Si2 — CID 159196463

IUPACacetic acid;isocyanatomethyl-dimethoxy-methylsilane;4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;2-(2-methylprop-2-enoyloxy)ethyl 4-[[dimethoxy(methyl)silyl]methylamino]-4-oxobutanoate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)NC[Si](C)(OC)OC.C=C(C)C(=O)OCCOC(=O)CCC(=O)O.CC(=O)O.CO[Si](C)(CN=C=O)OC
InChIInChI=1S/C14H25NO7Si.C10H14O6.C5H11NO3Si.C2H4O2/c1-11(2)14(18)22-9-8-21-13(17)7-6-12(16)15-10-23(5,19-3)20-4;1-7(2)10(14)16-6-5-15-9(13)4-3-8(11)12;1-8-10(3,9-2)5-6-4-7;1-2(3)4/h1,6-10H2,2-5H3,(H,15,16);1,3-6H2,2H3,(H,11,12);5H2,1-3H3;1H3,(H,3,4)
InChIKeyREFWXYSEZSNHRF-UHFFFAOYSA-N
MW798.94 g/mol
LogP1.28
Rot. Bonds22

About acetic acid;isocyanatomethyl-dimethoxy-methylsilane;4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;2-(2-methylprop-2-enoyloxy)ethyl 4-[[dimethoxy(methyl)silyl]methylamino]-4-oxobutanoate

acetic acid;isocyanatomethyl-dimethoxy-methylsilane;4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;2-(2-methylprop-2-enoyloxy)ethyl 4-[[dimethoxy(methyl)silyl]methylamino]-4-oxobutanoate (PubChem CID 159196463) has the molecular formula C31H54N2O18Si2 and a molecular weight of 798.94 g/mol. Its IUPAC name is acetic acid;isocyanatomethyl-dimethoxy-methylsilane;4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;2-(2-methylprop-2-enoyloxy)ethyl 4-[[dimethoxy(methyl)silyl]methylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameacetic acid;isocyanatomethyl-dimethoxy-methylsilane;4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;2-(2-methylprop-2-enoyloxy)ethyl 4-[[dimethoxy(methyl)silyl]methylamino]-4-oxobutanoate
PubChem CID159196463
Molecular FormulaC31H54N2O18Si2
Molecular Weight798.94 g/mol
Exact Mass798.29
IUPAC Nameacetic acid;isocyanatomethyl-dimethoxy-methylsilane;4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;2-(2-methylprop-2-enoyloxy)ethyl 4-[[dimethoxy(methyl)silyl]methylamino]-4-oxobutanoate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)NC[Si](C)(OC)OC.C=C(C)C(=O)OCCOC(=O)CCC(=O)O.CC(=O)O.CO[Si](C)(CN=C=O)OC
InChIInChI=1S/C14H25NO7Si.C10H14O6.C5H11NO3Si.C2H4O2/c1-11(2)14(18)22-9-8-21-13(17)7-6-12(16)15-10-23(5,19-3)20-4;1-7(2)10(14)16-6-5-15-9(13)4-3-8(11)12;1-8-10(3,9-2)5-6-4-7;1-2(3)4/h1,6-10H2,2-5H3,(H,15,16);1,3-6H2,2H3,(H,11,12);5H2,1-3H3;1H3,(H,3,4)
InChIKeyREFWXYSEZSNHRF-UHFFFAOYSA-N
XLogP1.28
TPSA275.25 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.94
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze acetic acid;isocyanatomethyl-dimethoxy-methylsilane;4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;2-(2-methylprop-2-enoyloxy)ethyl 4-[[dimethoxy(methyl)silyl]methylamino]-4-oxobutanoate with MolForge

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Related Compounds

3-(2-methylprop-2-enoyloxy)propyl 4-[[dimethoxy(methyl)silyl]methylamino]-4-oxobutanoate
CID 158930911
2-(2-methylprop-2-enoyloxy)ethyl 4-hydroxypent-4-enoate
CID 89274312
4-O-chloro 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 140816543
4-[2-(2-methylprop-2-enoylperoxy)ethoxy]-4-oxobutanoic acid
CID 87506668
1-O-methyl 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate
CID 19981207
2-[ethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethoxy]silyl]oxyethyl 2-methylprop-2-enoate
CID 123640715
2-[3-[[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 155426077
2-(2-methylprop-2-enoyloxy)ethyl 4-chloro-4-oxobutanoate
CID 58942580
2-[3-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]propanoylamino]acetic acid
CID 143799212
2-(2-methylprop-2-enoyloxy)ethyl 4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutanoate
CID 66598932
6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741
methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 3080735

Frequently Asked Questions

What is the IUPAC name of acetic acid;isocyanatomethyl-dimethoxy-methylsilane;4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;2-(2-methylprop-2-enoyloxy)ethyl 4-[[dimethoxy(methyl)silyl]methylamino]-4-oxobutanoate?
The IUPAC name of acetic acid;isocyanatomethyl-dimethoxy-methylsilane;4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;2-(2-methylprop-2-enoyloxy)ethyl 4-[[dimethoxy(methyl)silyl]methylamino]-4-oxobutanoate (CID 159196463) is acetic acid;isocyanatomethyl-dimethoxy-methylsilane;4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;2-(2-methylprop-2-enoyloxy)ethyl 4-[[dimethoxy(methyl)silyl]methylamino]-4-oxobutanoate.
What is the SMILES notation for acetic acid;isocyanatomethyl-dimethoxy-methylsilane;4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;2-(2-methylprop-2-enoyloxy)ethyl 4-[[dimethoxy(methyl)silyl]methylamino]-4-oxobutanoate?
The canonical SMILES for acetic acid;isocyanatomethyl-dimethoxy-methylsilane;4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;2-(2-methylprop-2-enoyloxy)ethyl 4-[[dimethoxy(methyl)silyl]methylamino]-4-oxobutanoate is C=C(C)C(=O)OCCOC(=O)CCC(=O)NC[Si](C)(OC)OC.C=C(C)C(=O)OCCOC(=O)CCC(=O)O.CC(=O)O.CO[Si](C)(CN=C=O)OC.
What is the InChIKey of acetic acid;isocyanatomethyl-dimethoxy-methylsilane;4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;2-(2-methylprop-2-enoyloxy)ethyl 4-[[dimethoxy(methyl)silyl]methylamino]-4-oxobutanoate?
The InChIKey is REFWXYSEZSNHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO7Si.C10H14O6.C5H11NO3Si.C2H4O2/c1-11(2)14(18)22-9-8-21-13(17)7-6-12(16)15-10-23(5,19-3)20-4;1-7(2)10(14)16-6-5-15-9(13)4-3-8(11)12;1-8-10(3,9-2)5-6-4-7;1-2(3)4/h1,6-10H2,2-5H3,(H,15,16);1,3-6H2,2H3,(H,11,12);5H2,1-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;isocyanatomethyl-dimethoxy-methylsilane;4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;2-(2-methylprop-2-enoyloxy)ethyl 4-[[dimethoxy(methyl)silyl]methylamino]-4-oxobutanoate?
acetic acid;isocyanatomethyl-dimethoxy-methylsilane;4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;2-(2-methylprop-2-enoyloxy)ethyl 4-[[dimethoxy(methyl)silyl]methylamino]-4-oxobutanoate has a molecular weight of 798.94 g/mol, XLogP of 1.28, 22 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;isocyanatomethyl-dimethoxy-methylsilane;4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;2-(2-methylprop-2-enoyloxy)ethyl 4-[[dimethoxy(methyl)silyl]methylamino]-4-oxobutanoate is sourced from PubChem (CID 159196463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).