2-methylbenzene-1,3-dicarboxylic acid;[methyl(silyloxysilyloxysilyloxy)silyl] prop-2-enoate

C13H22O9Si4 — CID 174470950

IUPAC2-methylbenzene-1,3-dicarboxylic acid;[methyl(silyloxysilyloxysilyloxy)silyl] prop-2-enoate
SMILESC=CC(=O)O[SiH](C)O[SiH2]O[SiH2]O[SiH3].Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C9H8O4.C4H14O5Si4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-3-4(5)6-13(2)9-12-8-11-7-10/h2-4H,1H3,(H,10,11)(H,12,13);3,13H,1,11-12H2,2,10H3
InChIKeyJPTAMNPNPBUUOZ-UHFFFAOYSA-N
MW434.65 g/mol
LogP-1.71
Rot. Bonds9

About 2-methylbenzene-1,3-dicarboxylic acid;[methyl(silyloxysilyloxysilyloxy)silyl] prop-2-enoate

2-methylbenzene-1,3-dicarboxylic acid;[methyl(silyloxysilyloxysilyloxy)silyl] prop-2-enoate (PubChem CID 174470950) has the molecular formula C13H22O9Si4 and a molecular weight of 434.65 g/mol. Its IUPAC name is 2-methylbenzene-1,3-dicarboxylic acid;[methyl(silyloxysilyloxysilyloxy)silyl] prop-2-enoate.

Molecular Properties

Compound Name2-methylbenzene-1,3-dicarboxylic acid;[methyl(silyloxysilyloxysilyloxy)silyl] prop-2-enoate
PubChem CID174470950
Molecular FormulaC13H22O9Si4
Molecular Weight434.65 g/mol
Exact Mass434.03
IUPAC Name2-methylbenzene-1,3-dicarboxylic acid;[methyl(silyloxysilyloxysilyloxy)silyl] prop-2-enoate
SMILESC=CC(=O)O[SiH](C)O[SiH2]O[SiH2]O[SiH3].Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C9H8O4.C4H14O5Si4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-3-4(5)6-13(2)9-12-8-11-7-10/h2-4H,1H3,(H,10,11)(H,12,13);3,13H,1,11-12H2,2,10H3
InChIKeyJPTAMNPNPBUUOZ-UHFFFAOYSA-N
XLogP-1.71
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.65
LogP ≤ 5-1.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
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2-methylbenzene-1,3-dicarboxylic acid;2-methylpropane-1,3-diol;bis(prop-2-enoic acid)
CID 174610230
2-methylbenzene-1,3-dicarboxylic acid;bis(2-methylprop-2-enoic acid)
CID 174662181
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CID 143312363
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418
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CID 159200094
bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid
CID 174778770
3-carbonochloridoyl-2-methylbenzoic acid
CID 89389383
3-(3-methoxy-3-oxoprop-1-enyl)-2-methylbenzoic acid
CID 169479186
3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
2-ethenylbenzene-1,3-dicarboxylic acid
CID 141248980

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;[methyl(silyloxysilyloxysilyloxy)silyl] prop-2-enoate?
The IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;[methyl(silyloxysilyloxysilyloxy)silyl] prop-2-enoate (CID 174470950) is 2-methylbenzene-1,3-dicarboxylic acid;[methyl(silyloxysilyloxysilyloxy)silyl] prop-2-enoate.
What is the SMILES notation for 2-methylbenzene-1,3-dicarboxylic acid;[methyl(silyloxysilyloxysilyloxy)silyl] prop-2-enoate?
The canonical SMILES for 2-methylbenzene-1,3-dicarboxylic acid;[methyl(silyloxysilyloxysilyloxy)silyl] prop-2-enoate is C=CC(=O)O[SiH](C)O[SiH2]O[SiH2]O[SiH3].Cc1c(C(=O)O)cccc1C(=O)O.
What is the InChIKey of 2-methylbenzene-1,3-dicarboxylic acid;[methyl(silyloxysilyloxysilyloxy)silyl] prop-2-enoate?
The InChIKey is JPTAMNPNPBUUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C4H14O5Si4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-3-4(5)6-13(2)9-12-8-11-7-10/h2-4H,1H3,(H,10,11)(H,12,13);3,13H,1,11-12H2,2,10H3.
What are the key properties of 2-methylbenzene-1,3-dicarboxylic acid;[methyl(silyloxysilyloxysilyloxy)silyl] prop-2-enoate?
2-methylbenzene-1,3-dicarboxylic acid;[methyl(silyloxysilyloxysilyloxy)silyl] prop-2-enoate has a molecular weight of 434.65 g/mol, XLogP of -1.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzene-1,3-dicarboxylic acid;[methyl(silyloxysilyloxysilyloxy)silyl] prop-2-enoate is sourced from PubChem (CID 174470950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).