3-prop-2-enoxycarbonyl-6-trimethoxysilylhexa-2,5-dienoic acid

C13H20O7Si — CID 173247040

IUPAC3-prop-2-enoxycarbonyl-6-trimethoxysilylhexa-2,5-dienoic acid
SMILESC=CCOC(=O)C(=CC(=O)O)CC=C[Si](OC)(OC)OC
InChIInChI=1S/C13H20O7Si/c1-5-8-20-13(16)11(10-12(14)15)7-6-9-21(17-2,18-3)19-4/h5-6,9-10H,1,7-8H2,2-4H3,(H,14,15)
InChIKeyNUMIVUYBWMKGFZ-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.09
Rot. Bonds10

About 3-prop-2-enoxycarbonyl-6-trimethoxysilylhexa-2,5-dienoic acid

3-prop-2-enoxycarbonyl-6-trimethoxysilylhexa-2,5-dienoic acid (PubChem CID 173247040) has the molecular formula C13H20O7Si and a molecular weight of 316.38 g/mol. Its IUPAC name is 3-prop-2-enoxycarbonyl-6-trimethoxysilylhexa-2,5-dienoic acid.

Molecular Properties

Compound Name3-prop-2-enoxycarbonyl-6-trimethoxysilylhexa-2,5-dienoic acid
PubChem CID173247040
Molecular FormulaC13H20O7Si
Molecular Weight316.38 g/mol
Exact Mass316.10
IUPAC Name3-prop-2-enoxycarbonyl-6-trimethoxysilylhexa-2,5-dienoic acid
SMILESC=CCOC(=O)C(=CC(=O)O)CC=C[Si](OC)(OC)OC
InChIInChI=1S/C13H20O7Si/c1-5-8-20-13(16)11(10-12(14)15)7-6-9-21(17-2,18-3)19-4/h5-6,9-10H,1,7-8H2,2-4H3,(H,14,15)
InChIKeyNUMIVUYBWMKGFZ-UHFFFAOYSA-N
XLogP1.09
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enoxycarbonyl-6-trimethoxysilylhexa-2,5-dienoic acid?
The IUPAC name of 3-prop-2-enoxycarbonyl-6-trimethoxysilylhexa-2,5-dienoic acid (CID 173247040) is 3-prop-2-enoxycarbonyl-6-trimethoxysilylhexa-2,5-dienoic acid.
What is the SMILES notation for 3-prop-2-enoxycarbonyl-6-trimethoxysilylhexa-2,5-dienoic acid?
The canonical SMILES for 3-prop-2-enoxycarbonyl-6-trimethoxysilylhexa-2,5-dienoic acid is C=CCOC(=O)C(=CC(=O)O)CC=C[Si](OC)(OC)OC.
What is the InChIKey of 3-prop-2-enoxycarbonyl-6-trimethoxysilylhexa-2,5-dienoic acid?
The InChIKey is NUMIVUYBWMKGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O7Si/c1-5-8-20-13(16)11(10-12(14)15)7-6-9-21(17-2,18-3)19-4/h5-6,9-10H,1,7-8H2,2-4H3,(H,14,15).
What are the key properties of 3-prop-2-enoxycarbonyl-6-trimethoxysilylhexa-2,5-dienoic acid?
3-prop-2-enoxycarbonyl-6-trimethoxysilylhexa-2,5-dienoic acid has a molecular weight of 316.38 g/mol, XLogP of 1.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enoxycarbonyl-6-trimethoxysilylhexa-2,5-dienoic acid is sourced from PubChem (CID 173247040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).