(Z)-4-oxo-4-[5-tri(propan-2-yl)silylpentoxy]but-2-enoic acid

C18H34O4Si — CID 87900135

IUPAC(Z)-4-oxo-4-[5-tri(propan-2-yl)silylpentoxy]but-2-enoic acid
SMILESCC(C)[Si](CCCCCOC(=O)/C=C\C(=O)O)(C(C)C)C(C)C
InChIInChI=1S/C18H34O4Si/c1-14(2)23(15(3)4,16(5)6)13-9-7-8-12-22-18(21)11-10-17(19)20/h10-11,14-16H,7-9,12-13H2,1-6H3,(H,19,20)/b11-10-
InChIKeyXBZKLKITVJMPAT-KHPPLWFESA-N
MW342.55 g/mol
LogP5.02
Rot. Bonds11

About (Z)-4-oxo-4-[5-tri(propan-2-yl)silylpentoxy]but-2-enoic acid

(Z)-4-oxo-4-[5-tri(propan-2-yl)silylpentoxy]but-2-enoic acid (PubChem CID 87900135) has the molecular formula C18H34O4Si and a molecular weight of 342.55 g/mol. Its IUPAC name is (Z)-4-oxo-4-[5-tri(propan-2-yl)silylpentoxy]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-[5-tri(propan-2-yl)silylpentoxy]but-2-enoic acid
PubChem CID87900135
Molecular FormulaC18H34O4Si
Molecular Weight342.55 g/mol
Exact Mass342.22
IUPAC Name(Z)-4-oxo-4-[5-tri(propan-2-yl)silylpentoxy]but-2-enoic acid
SMILESCC(C)[Si](CCCCCOC(=O)/C=C\C(=O)O)(C(C)C)C(C)C
InChIInChI=1S/C18H34O4Si/c1-14(2)23(15(3)4,16(5)6)13-9-7-8-12-22-18(21)11-10-17(19)20/h10-11,14-16H,7-9,12-13H2,1-6H3,(H,19,20)/b11-10-
InChIKeyXBZKLKITVJMPAT-KHPPLWFESA-N
XLogP5.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.55
LogP ≤ 55.02
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'}

Analyze (Z)-4-oxo-4-[5-tri(propan-2-yl)silylpentoxy]but-2-enoic acid with MolForge

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Related Compounds

3-tri(propan-2-yl)silylpropyl but-2-enoate
CID 91430273
(Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid
CID 156869837
(Z)-4-(9-methyldecoxy)-4-oxobut-2-enoic acid
CID 156869843
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
(Z)-4-oxo-4-(4-tributylsilylbutoxy)but-2-enoic acid
CID 87900176
4-oxo-4-(3-trimethylsilylpropoxy)but-2-enoic acid
CID 91126449
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
(Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride
CID 87872279
4-octadecoxy-4-oxobut-2-enoic acid;dihydrate
CID 158282603
(Z)-4-(10-hydroxydecoxy)-4-oxobut-2-enoic acid
CID 175609244
potassium;hydride;(E)-4-octadecoxy-4-oxobut-2-enoic acid
CID 173069709

Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-4-[5-tri(propan-2-yl)silylpentoxy]but-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-[5-tri(propan-2-yl)silylpentoxy]but-2-enoic acid (CID 87900135) is (Z)-4-oxo-4-[5-tri(propan-2-yl)silylpentoxy]but-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-[5-tri(propan-2-yl)silylpentoxy]but-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-[5-tri(propan-2-yl)silylpentoxy]but-2-enoic acid is CC(C)[Si](CCCCCOC(=O)/C=C\C(=O)O)(C(C)C)C(C)C.
What is the InChIKey of (Z)-4-oxo-4-[5-tri(propan-2-yl)silylpentoxy]but-2-enoic acid?
The InChIKey is XBZKLKITVJMPAT-KHPPLWFESA-N. The full InChI is InChI=1S/C18H34O4Si/c1-14(2)23(15(3)4,16(5)6)13-9-7-8-12-22-18(21)11-10-17(19)20/h10-11,14-16H,7-9,12-13H2,1-6H3,(H,19,20)/b11-10-.
What are the key properties of (Z)-4-oxo-4-[5-tri(propan-2-yl)silylpentoxy]but-2-enoic acid?
(Z)-4-oxo-4-[5-tri(propan-2-yl)silylpentoxy]but-2-enoic acid has a molecular weight of 342.55 g/mol, XLogP of 5.02, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-4-[5-tri(propan-2-yl)silylpentoxy]but-2-enoic acid is sourced from PubChem (CID 87900135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).