[3-[bis(2-hydroxyethoxy)methoxysilyl]-2-methylpropyl] but-2-enoate

C13H26O7Si — CID 123683062

IUPAC[3-[bis(2-hydroxyethoxy)methoxysilyl]-2-methylpropyl] but-2-enoate
SMILESCC=CC(=O)OCC(C)C[SiH2]OC(OCCO)OCCO
InChIInChI=1S/C13H26O7Si/c1-3-4-12(16)19-9-11(2)10-21-20-13(17-7-5-14)18-8-6-15/h3-4,11,13-15H,5-10,21H2,1-2H3
InChIKeyWZCLOOJTEKVZRW-UHFFFAOYSA-N
MW322.43 g/mol
LogP-0.44
Rot. Bonds13

About [3-[bis(2-hydroxyethoxy)methoxysilyl]-2-methylpropyl] but-2-enoate

[3-[bis(2-hydroxyethoxy)methoxysilyl]-2-methylpropyl] but-2-enoate (PubChem CID 123683062) has the molecular formula C13H26O7Si and a molecular weight of 322.43 g/mol. Its IUPAC name is [3-[bis(2-hydroxyethoxy)methoxysilyl]-2-methylpropyl] but-2-enoate.

Molecular Properties

Compound Name[3-[bis(2-hydroxyethoxy)methoxysilyl]-2-methylpropyl] but-2-enoate
PubChem CID123683062
Molecular FormulaC13H26O7Si
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name[3-[bis(2-hydroxyethoxy)methoxysilyl]-2-methylpropyl] but-2-enoate
SMILESCC=CC(=O)OCC(C)C[SiH2]OC(OCCO)OCCO
InChIInChI=1S/C13H26O7Si/c1-3-4-12(16)19-9-11(2)10-21-20-13(17-7-5-14)18-8-6-15/h3-4,11,13-15H,5-10,21H2,1-2H3
InChIKeyWZCLOOJTEKVZRW-UHFFFAOYSA-N
XLogP-0.44
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate
CID 101312278
2-[(E)-but-2-enoyl]oxyethyl (E)-but-2-enoate;ethane-1,2-diol
CID 87089825
[3-hydroxy-2-(hydroxymethyl)propyl] (Z)-but-2-enoate
CID 101312274
3-methylbutyl (Z)-but-2-enoate
CID 93481892
2-[2-hydroxyethoxy(propylsilyloxy)methoxy]ethanol
CID 173145253
[2-[(Z)-but-2-enoyl]oxy-3-hydroxypropyl] (Z)-but-2-enoate
CID 101312211
2-[[(E)-but-2-enoyl]oxymethyl]but-3-enyl (E)-but-2-enoate
CID 59047487
[3-[2-(3-but-2-enoyloxy-2-hydroxypropoxy)propoxy]-2-hydroxypropyl] but-2-enoate
CID 57016546
[3-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)butoxy]-2-hydroxypropyl] but-2-enoate
CID 57242154
2-prop-2-enoyloxypropyl (E)-but-2-enoate
CID 174502403
[3-[(3-but-2-enoyloxy-2-hydroxypropyl)-propan-2-ylamino]-2-hydroxypropyl] but-2-enoate
CID 141067910
methyl 3-methylbutanoate;2-methylpropyl (E)-but-2-enoate
CID 118610239

Frequently Asked Questions

What is the IUPAC name of [3-[bis(2-hydroxyethoxy)methoxysilyl]-2-methylpropyl] but-2-enoate?
The IUPAC name of [3-[bis(2-hydroxyethoxy)methoxysilyl]-2-methylpropyl] but-2-enoate (CID 123683062) is [3-[bis(2-hydroxyethoxy)methoxysilyl]-2-methylpropyl] but-2-enoate.
What is the SMILES notation for [3-[bis(2-hydroxyethoxy)methoxysilyl]-2-methylpropyl] but-2-enoate?
The canonical SMILES for [3-[bis(2-hydroxyethoxy)methoxysilyl]-2-methylpropyl] but-2-enoate is CC=CC(=O)OCC(C)C[SiH2]OC(OCCO)OCCO.
What is the InChIKey of [3-[bis(2-hydroxyethoxy)methoxysilyl]-2-methylpropyl] but-2-enoate?
The InChIKey is WZCLOOJTEKVZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O7Si/c1-3-4-12(16)19-9-11(2)10-21-20-13(17-7-5-14)18-8-6-15/h3-4,11,13-15H,5-10,21H2,1-2H3.
What are the key properties of [3-[bis(2-hydroxyethoxy)methoxysilyl]-2-methylpropyl] but-2-enoate?
[3-[bis(2-hydroxyethoxy)methoxysilyl]-2-methylpropyl] but-2-enoate has a molecular weight of 322.43 g/mol, XLogP of -0.44, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[bis(2-hydroxyethoxy)methoxysilyl]-2-methylpropyl] but-2-enoate is sourced from PubChem (CID 123683062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).