2-[1-(2-methylpropanoyloxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonyl-5-trimethoxysilylpentanoic acid

C20H34O11Si — CID 58897713

IUPAC2-[1-(2-methylpropanoyloxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonyl-5-trimethoxysilylpentanoic acid
SMILESC=C(C)C(=O)OCC(COC(=O)C(C)C)OC(=O)C(CCC[Si](OC)(OC)OC)C(=O)O
InChIInChI=1S/C20H34O11Si/c1-13(2)18(23)29-11-15(12-30-19(24)14(3)4)31-20(25)16(17(21)22)9-8-10-32(26-5,27-6)28-7/h14-16H,1,8-12H2,2-7H3,(H,21,22)
InChIKeyDQTAPLATKRUJAY-UHFFFAOYSA-N
MW478.57 g/mol
LogP1.58
Rot. Bonds16

About 2-[1-(2-methylpropanoyloxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonyl-5-trimethoxysilylpentanoic acid

2-[1-(2-methylpropanoyloxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonyl-5-trimethoxysilylpentanoic acid (PubChem CID 58897713) has the molecular formula C20H34O11Si and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-[1-(2-methylpropanoyloxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonyl-5-trimethoxysilylpentanoic acid.

Molecular Properties

Compound Name2-[1-(2-methylpropanoyloxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonyl-5-trimethoxysilylpentanoic acid
PubChem CID58897713
Molecular FormulaC20H34O11Si
Molecular Weight478.57 g/mol
Exact Mass478.19
IUPAC Name2-[1-(2-methylpropanoyloxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonyl-5-trimethoxysilylpentanoic acid
SMILESC=C(C)C(=O)OCC(COC(=O)C(C)C)OC(=O)C(CCC[Si](OC)(OC)OC)C(=O)O
InChIInChI=1S/C20H34O11Si/c1-13(2)18(23)29-11-15(12-30-19(24)14(3)4)31-20(25)16(17(21)22)9-8-10-32(26-5,27-6)28-7/h14-16H,1,8-12H2,2-7H3,(H,21,22)
InChIKeyDQTAPLATKRUJAY-UHFFFAOYSA-N
XLogP1.58
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylpropanoyloxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonyl-5-trimethoxysilylpentanoic acid?
The IUPAC name of 2-[1-(2-methylpropanoyloxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonyl-5-trimethoxysilylpentanoic acid (CID 58897713) is 2-[1-(2-methylpropanoyloxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonyl-5-trimethoxysilylpentanoic acid.
What is the SMILES notation for 2-[1-(2-methylpropanoyloxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonyl-5-trimethoxysilylpentanoic acid?
The canonical SMILES for 2-[1-(2-methylpropanoyloxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonyl-5-trimethoxysilylpentanoic acid is C=C(C)C(=O)OCC(COC(=O)C(C)C)OC(=O)C(CCC[Si](OC)(OC)OC)C(=O)O.
What is the InChIKey of 2-[1-(2-methylpropanoyloxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonyl-5-trimethoxysilylpentanoic acid?
The InChIKey is DQTAPLATKRUJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O11Si/c1-13(2)18(23)29-11-15(12-30-19(24)14(3)4)31-20(25)16(17(21)22)9-8-10-32(26-5,27-6)28-7/h14-16H,1,8-12H2,2-7H3,(H,21,22).
What are the key properties of 2-[1-(2-methylpropanoyloxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonyl-5-trimethoxysilylpentanoic acid?
2-[1-(2-methylpropanoyloxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonyl-5-trimethoxysilylpentanoic acid has a molecular weight of 478.57 g/mol, XLogP of 1.58, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylpropanoyloxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonyl-5-trimethoxysilylpentanoic acid is sourced from PubChem (CID 58897713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).