4-oxo-4-(3-trimethylsilylpropoxy)but-2-enoic acid

C10H18O4Si — CID 91126449

IUPAC4-oxo-4-(3-trimethylsilylpropoxy)but-2-enoic acid
SMILESC[Si](C)(C)CCCOC(=O)C=CC(=O)O
InChIInChI=1S/C10H18O4Si/c1-15(2,3)8-4-7-14-10(13)6-5-9(11)12/h5-6H,4,7-8H2,1-3H3,(H,11,12)
InChIKeyBVMFCKRIQQNYND-UHFFFAOYSA-N
MW230.34 g/mol
LogP1.90
Rot. Bonds6

About 4-oxo-4-(3-trimethylsilylpropoxy)but-2-enoic acid

4-oxo-4-(3-trimethylsilylpropoxy)but-2-enoic acid (PubChem CID 91126449) has the molecular formula C10H18O4Si and a molecular weight of 230.34 g/mol. Its IUPAC name is 4-oxo-4-(3-trimethylsilylpropoxy)but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-(3-trimethylsilylpropoxy)but-2-enoic acid
PubChem CID91126449
Molecular FormulaC10H18O4Si
Molecular Weight230.34 g/mol
Exact Mass230.10
IUPAC Name4-oxo-4-(3-trimethylsilylpropoxy)but-2-enoic acid
SMILESC[Si](C)(C)CCCOC(=O)C=CC(=O)O
InChIInChI=1S/C10H18O4Si/c1-15(2,3)8-4-7-14-10(13)6-5-9(11)12/h5-6H,4,7-8H2,1-3H3,(H,11,12)
InChIKeyBVMFCKRIQQNYND-UHFFFAOYSA-N
XLogP1.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
(Z)-4-oxo-4-(4-tributylsilylbutoxy)but-2-enoic acid
CID 87900176
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
(Z)-4-oxo-4-[5-tri(propan-2-yl)silylpentoxy]but-2-enoic acid
CID 87900135
4-(4-hydroxybutoxy)-4-oxobut-2-enoic acid
CID 54424578
butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid
CID 87152048
2-trimethylsilylethyl (E)-4-chloro-4-oxobut-2-enoate
CID 10082789
tetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate)
CID 174523297
4-octadecoxy-4-oxobut-2-enoic acid;dihydrate
CID 158282603
(Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride
CID 87872279
bis[3-[dimethyl-[methyl-bis(trimethylsilyloxy)silyl]oxysilyl]propyl] but-2-enedioate
CID 173321361

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(3-trimethylsilylpropoxy)but-2-enoic acid?
The IUPAC name of 4-oxo-4-(3-trimethylsilylpropoxy)but-2-enoic acid (CID 91126449) is 4-oxo-4-(3-trimethylsilylpropoxy)but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-(3-trimethylsilylpropoxy)but-2-enoic acid?
The canonical SMILES for 4-oxo-4-(3-trimethylsilylpropoxy)but-2-enoic acid is C[Si](C)(C)CCCOC(=O)C=CC(=O)O.
What is the InChIKey of 4-oxo-4-(3-trimethylsilylpropoxy)but-2-enoic acid?
The InChIKey is BVMFCKRIQQNYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4Si/c1-15(2,3)8-4-7-14-10(13)6-5-9(11)12/h5-6H,4,7-8H2,1-3H3,(H,11,12).
What are the key properties of 4-oxo-4-(3-trimethylsilylpropoxy)but-2-enoic acid?
4-oxo-4-(3-trimethylsilylpropoxy)but-2-enoic acid has a molecular weight of 230.34 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(3-trimethylsilylpropoxy)but-2-enoic acid is sourced from PubChem (CID 91126449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).