2-methylbenzene-1,3-dicarboxylic acid;bis(2-methylprop-2-enoic acid)

C17H20O8 — CID 174662181

IUPAC2-methylbenzene-1,3-dicarboxylic acid;bis(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C9H8O4.2C4H6O2/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;2*1-3(2)4(5)6/h2-4H,1H3,(H,10,11)(H,12,13);2*1H2,2H3,(H,5,6)
InChIKeyYTGFTLYLOOMPLM-UHFFFAOYSA-N
MW352.34 g/mol
LogP2.69
Rot. Bonds4

About 2-methylbenzene-1,3-dicarboxylic acid;bis(2-methylprop-2-enoic acid)

2-methylbenzene-1,3-dicarboxylic acid;bis(2-methylprop-2-enoic acid) (PubChem CID 174662181) has the molecular formula C17H20O8 and a molecular weight of 352.34 g/mol. Its IUPAC name is 2-methylbenzene-1,3-dicarboxylic acid;bis(2-methylprop-2-enoic acid).

Molecular Properties

Compound Name2-methylbenzene-1,3-dicarboxylic acid;bis(2-methylprop-2-enoic acid)
PubChem CID174662181
Molecular FormulaC17H20O8
Molecular Weight352.34 g/mol
Exact Mass352.12
IUPAC Name2-methylbenzene-1,3-dicarboxylic acid;bis(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C9H8O4.2C4H6O2/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;2*1-3(2)4(5)6/h2-4H,1H3,(H,10,11)(H,12,13);2*1H2,2H3,(H,5,6)
InChIKeyYTGFTLYLOOMPLM-UHFFFAOYSA-N
XLogP2.69
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane-1,2-diol;2-methylbenzene-1,3-dicarboxylic acid;2-methylprop-2-enoic acid
CID 174724266
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418
3-carbonochloridoyl-2-methylbenzoic acid
CID 89389383
bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid
CID 174778770
3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
bis(butane-1,4-diol);bis(2-methylprop-2-enoic acid);phthalic acid
CID 161076356
1-chloropropane;2-methylbenzene-1,3-dicarboxylic acid
CID 174884619
2-methylbenzene-1,3-dicarboxylic acid;propane-1-thiol
CID 161282973
cyclobutanone;2-methylbenzene-1,3-dicarboxylic acid
CID 174422284
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
2-(dimethylamino)benzoic acid;2-methylprop-2-enoic acid
CID 146636076

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;bis(2-methylprop-2-enoic acid)?
The IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;bis(2-methylprop-2-enoic acid) (CID 174662181) is 2-methylbenzene-1,3-dicarboxylic acid;bis(2-methylprop-2-enoic acid).
What is the SMILES notation for 2-methylbenzene-1,3-dicarboxylic acid;bis(2-methylprop-2-enoic acid)?
The canonical SMILES for 2-methylbenzene-1,3-dicarboxylic acid;bis(2-methylprop-2-enoic acid) is C=C(C)C(=O)O.C=C(C)C(=O)O.Cc1c(C(=O)O)cccc1C(=O)O.
What is the InChIKey of 2-methylbenzene-1,3-dicarboxylic acid;bis(2-methylprop-2-enoic acid)?
The InChIKey is YTGFTLYLOOMPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.2C4H6O2/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;2*1-3(2)4(5)6/h2-4H,1H3,(H,10,11)(H,12,13);2*1H2,2H3,(H,5,6).
What are the key properties of 2-methylbenzene-1,3-dicarboxylic acid;bis(2-methylprop-2-enoic acid)?
2-methylbenzene-1,3-dicarboxylic acid;bis(2-methylprop-2-enoic acid) has a molecular weight of 352.34 g/mol, XLogP of 2.69, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzene-1,3-dicarboxylic acid;bis(2-methylprop-2-enoic acid) is sourced from PubChem (CID 174662181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).