(E)-3-methyl-4-oxo-4-tributylsilyloxybut-2-enoic acid

C17H32O4Si — CID 19079956

IUPAC(E)-3-methyl-4-oxo-4-tributylsilyloxybut-2-enoic acid
SMILESCCCC[Si](CCCC)(CCCC)OC(=O)/C(C)=C/C(=O)O
InChIInChI=1S/C17H32O4Si/c1-5-8-11-22(12-9-6-2,13-10-7-3)21-17(20)15(4)14-16(18)19/h14H,5-13H2,1-4H3,(H,18,19)/b15-14+
InChIKeyCEFXNRZLMITYNT-CCEZHUSRSA-N
MW328.53 g/mol
LogP4.91
Rot. Bonds12

About (E)-3-methyl-4-oxo-4-tributylsilyloxybut-2-enoic acid

(E)-3-methyl-4-oxo-4-tributylsilyloxybut-2-enoic acid (PubChem CID 19079956) has the molecular formula C17H32O4Si and a molecular weight of 328.53 g/mol. Its IUPAC name is (E)-3-methyl-4-oxo-4-tributylsilyloxybut-2-enoic acid.

Molecular Properties

Compound Name(E)-3-methyl-4-oxo-4-tributylsilyloxybut-2-enoic acid
PubChem CID19079956
Molecular FormulaC17H32O4Si
Molecular Weight328.53 g/mol
Exact Mass328.21
IUPAC Name(E)-3-methyl-4-oxo-4-tributylsilyloxybut-2-enoic acid
SMILESCCCC[Si](CCCC)(CCCC)OC(=O)/C(C)=C/C(=O)O
InChIInChI=1S/C17H32O4Si/c1-5-8-11-22(12-9-6-2,13-10-7-3)21-17(20)15(4)14-16(18)19/h14H,5-13H2,1-4H3,(H,18,19)/b15-14+
InChIKeyCEFXNRZLMITYNT-CCEZHUSRSA-N
XLogP4.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-methyl-4-oxo-4-tributylsilyloxybut-2-enoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-trioctylsilyloxycarbonylhexadec-2-enoic acid
CID 54492547
(E)-3-methyl-4-oxo-4-pentoxybut-2-enoic acid
CID 21411329
[3-[acetyloxy(dibutyl)silyl]propyl-dibutylsilyl] acetate
CID 87144314
(Z)-3-(3-oxo-3-tributylsilyloxypropoxy)carbonylhept-2-enoic acid
CID 141075861
4-icosoxy-3-methyl-4-oxobut-2-enoic acid
CID 54033300
3-methyl-4-octan-4-yloxy-4-oxobut-2-enoic acid
CID 173398846
tributylsilyl butanoate
CID 615215
tridodecylsilyl acetate
CID 22926548
(E)-3-methyl-4-oxo-4-pentan-3-yloxybut-2-enoic acid
CID 139892068
1-O-[dibutyl(octyl)silyl] 4-O-methyl 2-methylidenebutanedioate
CID 19063311
1-O-butyl 4-O-(2-oxo-2-tributylsilyloxyethyl) but-2-enedioate
CID 91034666
(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enoic acid
CID 139788321

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-oxo-4-tributylsilyloxybut-2-enoic acid?
The IUPAC name of (E)-3-methyl-4-oxo-4-tributylsilyloxybut-2-enoic acid (CID 19079956) is (E)-3-methyl-4-oxo-4-tributylsilyloxybut-2-enoic acid.
What is the SMILES notation for (E)-3-methyl-4-oxo-4-tributylsilyloxybut-2-enoic acid?
The canonical SMILES for (E)-3-methyl-4-oxo-4-tributylsilyloxybut-2-enoic acid is CCCC[Si](CCCC)(CCCC)OC(=O)/C(C)=C/C(=O)O.
What is the InChIKey of (E)-3-methyl-4-oxo-4-tributylsilyloxybut-2-enoic acid?
The InChIKey is CEFXNRZLMITYNT-CCEZHUSRSA-N. The full InChI is InChI=1S/C17H32O4Si/c1-5-8-11-22(12-9-6-2,13-10-7-3)21-17(20)15(4)14-16(18)19/h14H,5-13H2,1-4H3,(H,18,19)/b15-14+.
What are the key properties of (E)-3-methyl-4-oxo-4-tributylsilyloxybut-2-enoic acid?
(E)-3-methyl-4-oxo-4-tributylsilyloxybut-2-enoic acid has a molecular weight of 328.53 g/mol, XLogP of 4.91, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-oxo-4-tributylsilyloxybut-2-enoic acid is sourced from PubChem (CID 19079956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).