[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl] 4-cyano-4-methylpentanoate

C16H31NO7Si — CID 58903407

IUPAC[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl] 4-cyano-4-methylpentanoate
SMILESCO[Si](CCCOCC(O)COC(=O)CCC(C)(C)C#N)(OC)OC
InChIInChI=1S/C16H31NO7Si/c1-16(2,13-17)8-7-15(19)24-12-14(18)11-23-9-6-10-25(20-3,21-4)22-5/h14,18H,6-12H2,1-5H3
InChIKeyGRGLYWQCTRCLBM-UHFFFAOYSA-N
MW377.51 g/mol
LogP1.51
Rot. Bonds14

About [2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl] 4-cyano-4-methylpentanoate

[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl] 4-cyano-4-methylpentanoate (PubChem CID 58903407) has the molecular formula C16H31NO7Si and a molecular weight of 377.51 g/mol. Its IUPAC name is [2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl] 4-cyano-4-methylpentanoate.

Molecular Properties

Compound Name[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl] 4-cyano-4-methylpentanoate
PubChem CID58903407
Molecular FormulaC16H31NO7Si
Molecular Weight377.51 g/mol
Exact Mass377.19
IUPAC Name[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl] 4-cyano-4-methylpentanoate
SMILESCO[Si](CCCOCC(O)COC(=O)CCC(C)(C)C#N)(OC)OC
InChIInChI=1S/C16H31NO7Si/c1-16(2,13-17)8-7-15(19)24-12-14(18)11-23-9-6-10-25(20-3,21-4)22-5/h14,18H,6-12H2,1-5H3
InChIKeyGRGLYWQCTRCLBM-UHFFFAOYSA-N
XLogP1.51
TPSA107.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-cyano-4-methylpentanoate
CID 123643608
1-methoxypropane;1-methoxy-3-(3-trimethoxysilylpropoxy)propan-2-ol
CID 90896720
[2-hydroxy-3-[3-[methoxy(dimethyl)silyl]propoxy]propyl] prop-2-enoate;methane
CID 158252465
[2-hydroxy-3-[5-(2-hydroxy-3-propanoyloxypropoxy)pentoxy]propyl] propanoate
CID 160776856
[2-(prop-2-enoyloxymethyl)-3-(3-prop-2-enoyloxypropoxy)propyl] 5-trimethoxysilylpentanoate
CID 158909029
1-[(3-ethyloxetan-3-yl)methoxy]-3-(3-trimethoxysilylpropoxy)propan-2-ol
CID 58830711
[2-hydroxy-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl] octadecanoate
CID 172946289
propyl 4-trimethoxysilylbutanoate
CID 174313237
3-(4-cyano-4,5,5-trimethylhexanoyl)oxypropyl 4-cyano-4,5,5-trimethylhexanoate
CID 118257808
(3-butoxy-2-hydroxypropyl) 2-hydroxyacetate
CID 121335486
4-O-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl] 1-O-[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl] butanedioate;4-O-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl] 1-O-[2-(3-prop-2-enoyloxypropylcarbamoyloxy)-3-(3-trimethoxysilylpropoxy)propyl] butanedioate;3-isocyanatopropyl prop-2-enoate
CID 159808545
2,3-dihydroxypropyl 4,4-dimethylpentanoate
CID 87838530

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl] 4-cyano-4-methylpentanoate?
The IUPAC name of [2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl] 4-cyano-4-methylpentanoate (CID 58903407) is [2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl] 4-cyano-4-methylpentanoate.
What is the SMILES notation for [2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl] 4-cyano-4-methylpentanoate?
The canonical SMILES for [2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl] 4-cyano-4-methylpentanoate is CO[Si](CCCOCC(O)COC(=O)CCC(C)(C)C#N)(OC)OC.
What is the InChIKey of [2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl] 4-cyano-4-methylpentanoate?
The InChIKey is GRGLYWQCTRCLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO7Si/c1-16(2,13-17)8-7-15(19)24-12-14(18)11-23-9-6-10-25(20-3,21-4)22-5/h14,18H,6-12H2,1-5H3.
What are the key properties of [2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl] 4-cyano-4-methylpentanoate?
[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl] 4-cyano-4-methylpentanoate has a molecular weight of 377.51 g/mol, XLogP of 1.51, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl] 4-cyano-4-methylpentanoate is sourced from PubChem (CID 58903407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).