(Z)-4-oxo-4-(4-tributylsilylbutoxy)but-2-enoic acid

C20H38O4Si — CID 87900176

IUPAC(Z)-4-oxo-4-(4-tributylsilylbutoxy)but-2-enoic acid
SMILESCCCC[Si](CCCC)(CCCC)CCCCOC(=O)/C=C\C(=O)O
InChIInChI=1S/C20H38O4Si/c1-4-7-15-25(16-8-5-2,17-9-6-3)18-11-10-14-24-20(23)13-12-19(21)22/h12-13H,4-11,14-18H2,1-3H3,(H,21,22)/b13-12-
InChIKeyKKMMAMLLJKUXNI-SEYXRHQNSA-N
MW370.61 g/mol
LogP5.80
Rot. Bonds16

About (Z)-4-oxo-4-(4-tributylsilylbutoxy)but-2-enoic acid

(Z)-4-oxo-4-(4-tributylsilylbutoxy)but-2-enoic acid (PubChem CID 87900176) has the molecular formula C20H38O4Si and a molecular weight of 370.61 g/mol. Its IUPAC name is (Z)-4-oxo-4-(4-tributylsilylbutoxy)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-(4-tributylsilylbutoxy)but-2-enoic acid
PubChem CID87900176
Molecular FormulaC20H38O4Si
Molecular Weight370.61 g/mol
Exact Mass370.25
IUPAC Name(Z)-4-oxo-4-(4-tributylsilylbutoxy)but-2-enoic acid
SMILESCCCC[Si](CCCC)(CCCC)CCCCOC(=O)/C=C\C(=O)O
InChIInChI=1S/C20H38O4Si/c1-4-7-15-25(16-8-5-2,17-9-6-3)18-11-10-14-24-20(23)13-12-19(21)22/h12-13H,4-11,14-18H2,1-3H3,(H,21,22)/b13-12-
InChIKeyKKMMAMLLJKUXNI-SEYXRHQNSA-N
XLogP5.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.61
LogP ≤ 55.80
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)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid
CID 87152048
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
potassium;hydride;(E)-4-octadecoxy-4-oxobut-2-enoic acid
CID 173069709
sodium;(E)-4-dodecoxy-4-oxobut-2-enoic acid;hydride
CID 173139004
disodium;(Z)-4-hexadecoxy-4-oxobut-2-enoic acid;carbonate
CID 174686374
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846

Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-4-(4-tributylsilylbutoxy)but-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-(4-tributylsilylbutoxy)but-2-enoic acid (CID 87900176) is (Z)-4-oxo-4-(4-tributylsilylbutoxy)but-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-(4-tributylsilylbutoxy)but-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-(4-tributylsilylbutoxy)but-2-enoic acid is CCCC[Si](CCCC)(CCCC)CCCCOC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-oxo-4-(4-tributylsilylbutoxy)but-2-enoic acid?
The InChIKey is KKMMAMLLJKUXNI-SEYXRHQNSA-N. The full InChI is InChI=1S/C20H38O4Si/c1-4-7-15-25(16-8-5-2,17-9-6-3)18-11-10-14-24-20(23)13-12-19(21)22/h12-13H,4-11,14-18H2,1-3H3,(H,21,22)/b13-12-.
What are the key properties of (Z)-4-oxo-4-(4-tributylsilylbutoxy)but-2-enoic acid?
(Z)-4-oxo-4-(4-tributylsilylbutoxy)but-2-enoic acid has a molecular weight of 370.61 g/mol, XLogP of 5.80, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-4-(4-tributylsilylbutoxy)but-2-enoic acid is sourced from PubChem (CID 87900176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).