1-O-(3-hydroxypropyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate

C23H44O10Si — CID 20678179

IUPAC1-O-(3-hydroxypropyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)C(=O)OCCCO)C(=O)OCCC[Si](OC)(OC)OC)C(=O)OC
InChIInChI=1S/C23H44O10Si/c1-9-22(3,20(26)28-5)17-23(4,16-18(2)19(25)32-13-10-12-24)21(27)33-14-11-15-34(29-6,30-7)31-8/h18,24H,9-17H2,1-8H3
InChIKeyFHZLFYVRZMQJAE-UHFFFAOYSA-N
MW508.68 g/mol
LogP2.74
Rot. Bonds18

About 1-O-(3-hydroxypropyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate

1-O-(3-hydroxypropyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate (PubChem CID 20678179) has the molecular formula C23H44O10Si and a molecular weight of 508.68 g/mol. Its IUPAC name is 1-O-(3-hydroxypropyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name1-O-(3-hydroxypropyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate
PubChem CID20678179
Molecular FormulaC23H44O10Si
Molecular Weight508.68 g/mol
Exact Mass508.27
IUPAC Name1-O-(3-hydroxypropyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)C(=O)OCCCO)C(=O)OCCC[Si](OC)(OC)OC)C(=O)OC
InChIInChI=1S/C23H44O10Si/c1-9-22(3,20(26)28-5)17-23(4,16-18(2)19(25)32-13-10-12-24)21(27)33-14-11-15-34(29-6,30-7)31-8/h18,24H,9-17H2,1-8H3
InChIKeyFHZLFYVRZMQJAE-UHFFFAOYSA-N
XLogP2.74
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.68
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

4,6-Bis(methoxycarbonyl)-2,4,6-trimethyltridecanedioic acid
CID 22239374
5-[3-Hydroxy-2,2-bis(hydroxymethyl)propoxy]-5-oxopentyl 7-methyloctanoate
CID 44146759
Methyl 2,2-dimethyl-4-(2-hydroxyethyl)-8-(t-butyldimethylsiloxy)octanoate
CID 14986673
2-Ethyl-4-methoxycarbonyl-2,6,6-trimethyl-7-(2-methyl-4-trimethylsilylbutan-2-yl)oxy-7-oxoheptanoic acid
CID 18684365
2-Ethyl-4-methoxycarbonyl-2,4,6,6-tetramethyl-7-[2-methyl-4-tris(trimethylsilyloxy)silylbutan-2-yl]oxy-7-oxoheptanoic acid
CID 18684366
2-Ethyl-4-methoxycarbonyl-2,6,6-trimethyl-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid
CID 18684367
4-Methoxycarbonyl-2,4,6-trimethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid
CID 18684370
CID 20589047
CID 20589047
6-Methoxycarbonyl-2,2,4,6-tetramethyl-4-octoxycarbonyloctanoic acid
CID 20652915
1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(3-triethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 20678176
1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate
CID 20678177
1-O-(3-hydroxypropyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 20678178

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-hydroxypropyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 1-O-(3-hydroxypropyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate (CID 20678179) is 1-O-(3-hydroxypropyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 1-O-(3-hydroxypropyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 1-O-(3-hydroxypropyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate is CCC(C)(CC(C)(CC(C)C(=O)OCCCO)C(=O)OCCC[Si](OC)(OC)OC)C(=O)OC.
What is the InChIKey of 1-O-(3-hydroxypropyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate?
The InChIKey is FHZLFYVRZMQJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O10Si/c1-9-22(3,20(26)28-5)17-23(4,16-18(2)19(25)32-13-10-12-24)21(27)33-14-11-15-34(29-6,30-7)31-8/h18,24H,9-17H2,1-8H3.
What are the key properties of 1-O-(3-hydroxypropyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate?
1-O-(3-hydroxypropyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate has a molecular weight of 508.68 g/mol, XLogP of 2.74, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-hydroxypropyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 20678179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).