(E)-3-(5-oxo-5-tributylsilyloxypentoxy)carbonylhept-2-enoic acid

C25H46O6Si — CID 141075945

IUPAC(E)-3-(5-oxo-5-tributylsilyloxypentoxy)carbonylhept-2-enoic acid
SMILESCCCC/C(=C\C(=O)O)C(=O)OCCCCC(=O)O[Si](CCCC)(CCCC)CCCC
InChIInChI=1S/C25H46O6Si/c1-5-9-15-22(21-23(26)27)25(29)30-17-14-13-16-24(28)31-32(18-10-6-2,19-11-7-3)20-12-8-4/h21H,5-20H2,1-4H3,(H,26,27)/b22-21+
InChIKeyZLFWYWHTVBAJKM-QURGRASLSA-N
MW470.72 g/mol
LogP6.79
Rot. Bonds20

About (E)-3-(5-oxo-5-tributylsilyloxypentoxy)carbonylhept-2-enoic acid

(E)-3-(5-oxo-5-tributylsilyloxypentoxy)carbonylhept-2-enoic acid (PubChem CID 141075945) has the molecular formula C25H46O6Si and a molecular weight of 470.72 g/mol. Its IUPAC name is (E)-3-(5-oxo-5-tributylsilyloxypentoxy)carbonylhept-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-oxo-5-tributylsilyloxypentoxy)carbonylhept-2-enoic acid
PubChem CID141075945
Molecular FormulaC25H46O6Si
Molecular Weight470.72 g/mol
Exact Mass470.31
IUPAC Name(E)-3-(5-oxo-5-tributylsilyloxypentoxy)carbonylhept-2-enoic acid
SMILESCCCC/C(=C\C(=O)O)C(=O)OCCCCC(=O)O[Si](CCCC)(CCCC)CCCC
InChIInChI=1S/C25H46O6Si/c1-5-9-15-22(21-23(26)27)25(29)30-17-14-13-16-24(28)31-32(18-10-6-2,19-11-7-3)20-12-8-4/h21H,5-20H2,1-4H3,(H,26,27)/b22-21+
InChIKeyZLFWYWHTVBAJKM-QURGRASLSA-N
XLogP6.79
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.72
LogP ≤ 56.79
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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Related Compounds

methyl (S,E)-2-(3-((tert-butyldimethylsilyl)oxy)propyl)-4-methylhex-2-enoate
CID 11045268
ethyl (2E,4E)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]hexa-2,4-dienoate
CID 102150888
(6Z)-7-[3-tri(propan-2-yl)silyloxypropyl]-2,3,4,5-tetrahydrooxocin-8-one
CID 155929623
4-[Dimethyl(trimethylsilyloxy)silyl]-3-propoxycarbonylhex-2-enoic acid
CID 57192349
(Z)-3-(3-oxo-3-tributylsilyloxypropoxy)carbonylhept-2-enoic acid
CID 141075861
(E)-3-(5-oxo-5-triethylsilyloxypentoxy)carbonylpent-2-enoic acid
CID 141075875
(Z)-3-(5-oxo-5-triethylsilyloxypentoxy)carbonylpent-2-enoic acid
CID 141075879
(E)-3-methyl-4-oxo-4-[5-oxo-5-tri(propan-2-yl)silyloxypentoxy]but-2-enoic acid
CID 141075883
(Z)-3-(5-oxo-5-tributylsilyloxypentoxy)carbonylhept-2-enoic acid
CID 141075894
(E)-3-(2-oxo-2-tributylsilyloxyethoxy)carbonylhept-2-enoic acid
CID 141075927
(Z)-3-(4-oxo-4-tributylsilyloxybutoxy)carbonylhept-2-enoic acid
CID 141075954
(E)-3-(4-oxo-4-tributylsilyloxybutoxy)carbonylhept-2-enoic acid
CID 141075975

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-oxo-5-tributylsilyloxypentoxy)carbonylhept-2-enoic acid?
The IUPAC name of (E)-3-(5-oxo-5-tributylsilyloxypentoxy)carbonylhept-2-enoic acid (CID 141075945) is (E)-3-(5-oxo-5-tributylsilyloxypentoxy)carbonylhept-2-enoic acid.
What is the SMILES notation for (E)-3-(5-oxo-5-tributylsilyloxypentoxy)carbonylhept-2-enoic acid?
The canonical SMILES for (E)-3-(5-oxo-5-tributylsilyloxypentoxy)carbonylhept-2-enoic acid is CCCC/C(=C\C(=O)O)C(=O)OCCCCC(=O)O[Si](CCCC)(CCCC)CCCC.
What is the InChIKey of (E)-3-(5-oxo-5-tributylsilyloxypentoxy)carbonylhept-2-enoic acid?
The InChIKey is ZLFWYWHTVBAJKM-QURGRASLSA-N. The full InChI is InChI=1S/C25H46O6Si/c1-5-9-15-22(21-23(26)27)25(29)30-17-14-13-16-24(28)31-32(18-10-6-2,19-11-7-3)20-12-8-4/h21H,5-20H2,1-4H3,(H,26,27)/b22-21+.
What are the key properties of (E)-3-(5-oxo-5-tributylsilyloxypentoxy)carbonylhept-2-enoic acid?
(E)-3-(5-oxo-5-tributylsilyloxypentoxy)carbonylhept-2-enoic acid has a molecular weight of 470.72 g/mol, XLogP of 6.79, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-oxo-5-tributylsilyloxypentoxy)carbonylhept-2-enoic acid is sourced from PubChem (CID 141075945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).