(E)-3-methyl-4-oxo-4-[5-oxo-5-tri(propan-2-yl)silyloxypentoxy]but-2-enoic acid

C19H34O6Si — CID 141075883

IUPAC(E)-3-methyl-4-oxo-4-[5-oxo-5-tri(propan-2-yl)silyloxypentoxy]but-2-enoic acid
SMILESC/C(=C\C(=O)O)C(=O)OCCCCC(=O)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C19H34O6Si/c1-13(2)26(14(3)4,15(5)6)25-18(22)10-8-9-11-24-19(23)16(7)12-17(20)21/h12-15H,8-11H2,1-7H3,(H,20,21)/b16-12+
InChIKeyQAYKWLSQIXPJNQ-FOWTUZBSSA-N
MW386.56 g/mol
LogP4.45
Rot. Bonds11

About (E)-3-methyl-4-oxo-4-[5-oxo-5-tri(propan-2-yl)silyloxypentoxy]but-2-enoic acid

(E)-3-methyl-4-oxo-4-[5-oxo-5-tri(propan-2-yl)silyloxypentoxy]but-2-enoic acid (PubChem CID 141075883) has the molecular formula C19H34O6Si and a molecular weight of 386.56 g/mol. Its IUPAC name is (E)-3-methyl-4-oxo-4-[5-oxo-5-tri(propan-2-yl)silyloxypentoxy]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-methyl-4-oxo-4-[5-oxo-5-tri(propan-2-yl)silyloxypentoxy]but-2-enoic acid
PubChem CID141075883
Molecular FormulaC19H34O6Si
Molecular Weight386.56 g/mol
Exact Mass386.21
IUPAC Name(E)-3-methyl-4-oxo-4-[5-oxo-5-tri(propan-2-yl)silyloxypentoxy]but-2-enoic acid
SMILESC/C(=C\C(=O)O)C(=O)OCCCCC(=O)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C19H34O6Si/c1-13(2)26(14(3)4,15(5)6)25-18(22)10-8-9-11-24-19(23)16(7)12-17(20)21/h12-15H,8-11H2,1-7H3,(H,20,21)/b16-12+
InChIKeyQAYKWLSQIXPJNQ-FOWTUZBSSA-N
XLogP4.45
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Launch Full Analysis

Related Compounds

3-Methyl-4-oxo-4-(5-tripentylsilylpentoxy)but-2-enoic acid
CID 54082138
2-[[Dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]silyl]oxy-dimethylsilyl]-5-ethenoxypentanoic acid
CID 54175279
3-Methyl-4-oxo-4-(3-tripropylsilylpropoxy)but-2-enoic acid
CID 54293986
3-Methyl-4-oxo-4-(6-trihexylsilylhexoxy)but-2-enoic acid
CID 54417831
3-Methyl-4-oxo-4-(4-tributylsilylbutoxy)but-2-enoic acid
CID 54547262
1-O-ethyl 4-O-(5-oxo-5-triethylsilyloxypentyl) (Z)-but-2-enedioate
CID 87705951
1-O-ethyl 4-O-(5-oxo-5-triethylsilyloxypentyl) (E)-but-2-enedioate
CID 87705955
1-O-butyl 4-O-(5-oxo-5-tributylsilyloxypentyl) (Z)-but-2-enedioate
CID 87706039
1-O-butyl 4-O-(5-oxo-5-tributylsilyloxypentyl) (E)-but-2-enedioate
CID 87706044
4-O-(5-oxo-5-tripropylsilyloxypentyl) 1-O-propyl (Z)-but-2-enedioate
CID 87706154
4-O-(5-oxo-5-tripropylsilyloxypentyl) 1-O-propyl (E)-but-2-enedioate
CID 87706155
Tri(propan-2-yl)silyl 5-(2-methylprop-2-enoyloxy)pentanoate
CID 87706453

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-oxo-4-[5-oxo-5-tri(propan-2-yl)silyloxypentoxy]but-2-enoic acid?
The IUPAC name of (E)-3-methyl-4-oxo-4-[5-oxo-5-tri(propan-2-yl)silyloxypentoxy]but-2-enoic acid (CID 141075883) is (E)-3-methyl-4-oxo-4-[5-oxo-5-tri(propan-2-yl)silyloxypentoxy]but-2-enoic acid.
What is the SMILES notation for (E)-3-methyl-4-oxo-4-[5-oxo-5-tri(propan-2-yl)silyloxypentoxy]but-2-enoic acid?
The canonical SMILES for (E)-3-methyl-4-oxo-4-[5-oxo-5-tri(propan-2-yl)silyloxypentoxy]but-2-enoic acid is C/C(=C\C(=O)O)C(=O)OCCCCC(=O)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (E)-3-methyl-4-oxo-4-[5-oxo-5-tri(propan-2-yl)silyloxypentoxy]but-2-enoic acid?
The InChIKey is QAYKWLSQIXPJNQ-FOWTUZBSSA-N. The full InChI is InChI=1S/C19H34O6Si/c1-13(2)26(14(3)4,15(5)6)25-18(22)10-8-9-11-24-19(23)16(7)12-17(20)21/h12-15H,8-11H2,1-7H3,(H,20,21)/b16-12+.
What are the key properties of (E)-3-methyl-4-oxo-4-[5-oxo-5-tri(propan-2-yl)silyloxypentoxy]but-2-enoic acid?
(E)-3-methyl-4-oxo-4-[5-oxo-5-tri(propan-2-yl)silyloxypentoxy]but-2-enoic acid has a molecular weight of 386.56 g/mol, XLogP of 4.45, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-oxo-4-[5-oxo-5-tri(propan-2-yl)silyloxypentoxy]but-2-enoic acid is sourced from PubChem (CID 141075883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).