butan-2-yl prop-2-enoate;[2-hydroxy-3-(3-triethoxysilylpropylamino)propyl] prop-2-enoate;3-methylbutyl prop-2-enoate;2-phenoxyethyl prop-2-enoate

C41H69NO13Si — CID 69300299

IUPACbutan-2-yl prop-2-enoate;[2-hydroxy-3-(3-triethoxysilylpropylamino)propyl] prop-2-enoate;3-methylbutyl prop-2-enoate;2-phenoxyethyl prop-2-enoate
SMILESC=CC(=O)OC(C)CC.C=CC(=O)OCC(O)CNCCC[Si](OCC)(OCC)OCC.C=CC(=O)OCCC(C)C.C=CC(=O)OCCOc1ccccc1
InChIInChI=1S/C15H31NO6Si.C11H12O3.C8H14O2.C7H12O2/c1-5-15(18)19-13-14(17)12-16-10-9-11-23(20-6-2,21-7-3)22-8-4;1-2-11(12)14-9-8-13-10-6-4-3-5-7-10;1-4-8(9)10-6-5-7(2)3;1-4-6(3)9-7(8)5-2/h5,14,16-17H,1,6-13H2,2-4H3;2-7H,1,8-9H2;4,7H,1,5-6H2,2-3H3;5-6H,2,4H2,1,3H3
InChIKeyIGOWMKIAQPYOOR-UHFFFAOYSA-N
MW812.08 g/mol
LogP6.18
Rot. Bonds27

About butan-2-yl prop-2-enoate;[2-hydroxy-3-(3-triethoxysilylpropylamino)propyl] prop-2-enoate;3-methylbutyl prop-2-enoate;2-phenoxyethyl prop-2-enoate

butan-2-yl prop-2-enoate;[2-hydroxy-3-(3-triethoxysilylpropylamino)propyl] prop-2-enoate;3-methylbutyl prop-2-enoate;2-phenoxyethyl prop-2-enoate (PubChem CID 69300299) has the molecular formula C41H69NO13Si and a molecular weight of 812.08 g/mol. Its IUPAC name is butan-2-yl prop-2-enoate;[2-hydroxy-3-(3-triethoxysilylpropylamino)propyl] prop-2-enoate;3-methylbutyl prop-2-enoate;2-phenoxyethyl prop-2-enoate.

Molecular Properties

Compound Namebutan-2-yl prop-2-enoate;[2-hydroxy-3-(3-triethoxysilylpropylamino)propyl] prop-2-enoate;3-methylbutyl prop-2-enoate;2-phenoxyethyl prop-2-enoate
PubChem CID69300299
Molecular FormulaC41H69NO13Si
Molecular Weight812.08 g/mol
Exact Mass811.45
IUPAC Namebutan-2-yl prop-2-enoate;[2-hydroxy-3-(3-triethoxysilylpropylamino)propyl] prop-2-enoate;3-methylbutyl prop-2-enoate;2-phenoxyethyl prop-2-enoate
SMILESC=CC(=O)OC(C)CC.C=CC(=O)OCC(O)CNCCC[Si](OCC)(OCC)OCC.C=CC(=O)OCCC(C)C.C=CC(=O)OCCOc1ccccc1
InChIInChI=1S/C15H31NO6Si.C11H12O3.C8H14O2.C7H12O2/c1-5-15(18)19-13-14(17)12-16-10-9-11-23(20-6-2,21-7-3)22-8-4;1-2-11(12)14-9-8-13-10-6-4-3-5-7-10;1-4-8(9)10-6-5-7(2)3;1-4-6(3)9-7(8)5-2/h5,14,16-17H,1,6-13H2,2-4H3;2-7H,1,8-9H2;4,7H,1,5-6H2,2-3H3;5-6H,2,4H2,1,3H3
InChIKeyIGOWMKIAQPYOOR-UHFFFAOYSA-N
XLogP6.18
TPSA174.38 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.08
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of butan-2-yl prop-2-enoate;[2-hydroxy-3-(3-triethoxysilylpropylamino)propyl] prop-2-enoate;3-methylbutyl prop-2-enoate;2-phenoxyethyl prop-2-enoate?
The IUPAC name of butan-2-yl prop-2-enoate;[2-hydroxy-3-(3-triethoxysilylpropylamino)propyl] prop-2-enoate;3-methylbutyl prop-2-enoate;2-phenoxyethyl prop-2-enoate (CID 69300299) is butan-2-yl prop-2-enoate;[2-hydroxy-3-(3-triethoxysilylpropylamino)propyl] prop-2-enoate;3-methylbutyl prop-2-enoate;2-phenoxyethyl prop-2-enoate.
What is the SMILES notation for butan-2-yl prop-2-enoate;[2-hydroxy-3-(3-triethoxysilylpropylamino)propyl] prop-2-enoate;3-methylbutyl prop-2-enoate;2-phenoxyethyl prop-2-enoate?
The canonical SMILES for butan-2-yl prop-2-enoate;[2-hydroxy-3-(3-triethoxysilylpropylamino)propyl] prop-2-enoate;3-methylbutyl prop-2-enoate;2-phenoxyethyl prop-2-enoate is C=CC(=O)OC(C)CC.C=CC(=O)OCC(O)CNCCC[Si](OCC)(OCC)OCC.C=CC(=O)OCCC(C)C.C=CC(=O)OCCOc1ccccc1.
What is the InChIKey of butan-2-yl prop-2-enoate;[2-hydroxy-3-(3-triethoxysilylpropylamino)propyl] prop-2-enoate;3-methylbutyl prop-2-enoate;2-phenoxyethyl prop-2-enoate?
The InChIKey is IGOWMKIAQPYOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO6Si.C11H12O3.C8H14O2.C7H12O2/c1-5-15(18)19-13-14(17)12-16-10-9-11-23(20-6-2,21-7-3)22-8-4;1-2-11(12)14-9-8-13-10-6-4-3-5-7-10;1-4-8(9)10-6-5-7(2)3;1-4-6(3)9-7(8)5-2/h5,14,16-17H,1,6-13H2,2-4H3;2-7H,1,8-9H2;4,7H,1,5-6H2,2-3H3;5-6H,2,4H2,1,3H3.
What are the key properties of butan-2-yl prop-2-enoate;[2-hydroxy-3-(3-triethoxysilylpropylamino)propyl] prop-2-enoate;3-methylbutyl prop-2-enoate;2-phenoxyethyl prop-2-enoate?
butan-2-yl prop-2-enoate;[2-hydroxy-3-(3-triethoxysilylpropylamino)propyl] prop-2-enoate;3-methylbutyl prop-2-enoate;2-phenoxyethyl prop-2-enoate has a molecular weight of 812.08 g/mol, XLogP of 6.18, 27 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl prop-2-enoate;[2-hydroxy-3-(3-triethoxysilylpropylamino)propyl] prop-2-enoate;3-methylbutyl prop-2-enoate;2-phenoxyethyl prop-2-enoate is sourced from PubChem (CID 69300299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).