(Z)-3-(3-oxo-3-tributylsilyloxypropoxy)carbonylhept-2-enoic acid

C23H42O6Si — CID 141075861

IUPAC(Z)-3-(3-oxo-3-tributylsilyloxypropoxy)carbonylhept-2-enoic acid
SMILESCCCC/C(=C/C(=O)O)C(=O)OCCC(=O)O[Si](CCCC)(CCCC)CCCC
InChIInChI=1S/C23H42O6Si/c1-5-9-13-20(19-21(24)25)23(27)28-15-14-22(26)29-30(16-10-6-2,17-11-7-3)18-12-8-4/h19H,5-18H2,1-4H3,(H,24,25)/b20-19-
InChIKeyUQYUMCDXJRCQTC-VXPUYCOJSA-N
MW442.67 g/mol
LogP6.01
Rot. Bonds18

About (Z)-3-(3-oxo-3-tributylsilyloxypropoxy)carbonylhept-2-enoic acid

(Z)-3-(3-oxo-3-tributylsilyloxypropoxy)carbonylhept-2-enoic acid (PubChem CID 141075861) has the molecular formula C23H42O6Si and a molecular weight of 442.67 g/mol. Its IUPAC name is (Z)-3-(3-oxo-3-tributylsilyloxypropoxy)carbonylhept-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(3-oxo-3-tributylsilyloxypropoxy)carbonylhept-2-enoic acid
PubChem CID141075861
Molecular FormulaC23H42O6Si
Molecular Weight442.67 g/mol
Exact Mass442.28
IUPAC Name(Z)-3-(3-oxo-3-tributylsilyloxypropoxy)carbonylhept-2-enoic acid
SMILESCCCC/C(=C/C(=O)O)C(=O)OCCC(=O)O[Si](CCCC)(CCCC)CCCC
InChIInChI=1S/C23H42O6Si/c1-5-9-13-20(19-21(24)25)23(27)28-15-14-22(26)29-30(16-10-6-2,17-11-7-3)18-12-8-4/h19H,5-18H2,1-4H3,(H,24,25)/b20-19-
InChIKeyUQYUMCDXJRCQTC-VXPUYCOJSA-N
XLogP6.01
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.67
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-trioctylsilyloxycarbonylhexadec-2-enoic acid
CID 54492547
tributylsilyl butanoate
CID 615215
(E)-3-methyl-4-oxo-4-tributylsilyloxybut-2-enoic acid
CID 19079956
(Z)-3-ethoxycarbonyloct-2-enoic acid
CID 174480415
1-O-butyl 4-O-(2-oxo-2-tributylsilyloxyethyl) but-2-enedioate
CID 91034666
trioctylsilyl 4-prop-2-enoyloxybutanoate
CID 141076015
1-O-dodecyl 4-O-hexadecyl 2-hexadecylbut-2-enedioate
CID 173374288
(E)-3-butoxycarbonyl-5-(ethylidenecarbamoylamino)pent-2-enoic acid
CID 141109878
(Z)-2-butylbut-2-enedioic acid;hydrate
CID 174840725
3-(1-hydroxypropoxycarbonyl)hept-2-enoic acid
CID 73471180
2-[2-[2-(carboxymethylidene)-4-hydroxybutanoyl]oxyethyl]but-2-enedioic acid
CID 54393958
bis(11-methyldodecyl) 2-butylbut-2-enedioate
CID 141031060

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-oxo-3-tributylsilyloxypropoxy)carbonylhept-2-enoic acid?
The IUPAC name of (Z)-3-(3-oxo-3-tributylsilyloxypropoxy)carbonylhept-2-enoic acid (CID 141075861) is (Z)-3-(3-oxo-3-tributylsilyloxypropoxy)carbonylhept-2-enoic acid.
What is the SMILES notation for (Z)-3-(3-oxo-3-tributylsilyloxypropoxy)carbonylhept-2-enoic acid?
The canonical SMILES for (Z)-3-(3-oxo-3-tributylsilyloxypropoxy)carbonylhept-2-enoic acid is CCCC/C(=C/C(=O)O)C(=O)OCCC(=O)O[Si](CCCC)(CCCC)CCCC.
What is the InChIKey of (Z)-3-(3-oxo-3-tributylsilyloxypropoxy)carbonylhept-2-enoic acid?
The InChIKey is UQYUMCDXJRCQTC-VXPUYCOJSA-N. The full InChI is InChI=1S/C23H42O6Si/c1-5-9-13-20(19-21(24)25)23(27)28-15-14-22(26)29-30(16-10-6-2,17-11-7-3)18-12-8-4/h19H,5-18H2,1-4H3,(H,24,25)/b20-19-.
What are the key properties of (Z)-3-(3-oxo-3-tributylsilyloxypropoxy)carbonylhept-2-enoic acid?
(Z)-3-(3-oxo-3-tributylsilyloxypropoxy)carbonylhept-2-enoic acid has a molecular weight of 442.67 g/mol, XLogP of 6.01, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-oxo-3-tributylsilyloxypropoxy)carbonylhept-2-enoic acid is sourced from PubChem (CID 141075861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).