2-methylbenzene-1,3-dicarboxylic acid;2-methylpropane-1,3-diol;bis(prop-2-enoic acid)

C19H26O10 — CID 174610230

IUPAC2-methylbenzene-1,3-dicarboxylic acid;2-methylpropane-1,3-diol;bis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.CC(CO)CO.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C9H8O4.C4H10O2.2C3H4O2/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-4(2-5)3-6;2*1-2-3(4)5/h2-4H,1H3,(H,10,11)(H,12,13);4-6H,2-3H2,1H3;2*2H,1H2,(H,4,5)
InChIKeyKHXQWNAUSVVEHW-UHFFFAOYSA-N
MW414.41 g/mol
LogP1.51
Rot. Bonds6

About 2-methylbenzene-1,3-dicarboxylic acid;2-methylpropane-1,3-diol;bis(prop-2-enoic acid)

2-methylbenzene-1,3-dicarboxylic acid;2-methylpropane-1,3-diol;bis(prop-2-enoic acid) (PubChem CID 174610230) has the molecular formula C19H26O10 and a molecular weight of 414.41 g/mol. Its IUPAC name is 2-methylbenzene-1,3-dicarboxylic acid;2-methylpropane-1,3-diol;bis(prop-2-enoic acid).

Molecular Properties

Compound Name2-methylbenzene-1,3-dicarboxylic acid;2-methylpropane-1,3-diol;bis(prop-2-enoic acid)
PubChem CID174610230
Molecular FormulaC19H26O10
Molecular Weight414.41 g/mol
Exact Mass414.15
IUPAC Name2-methylbenzene-1,3-dicarboxylic acid;2-methylpropane-1,3-diol;bis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.CC(CO)CO.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C9H8O4.C4H10O2.2C3H4O2/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-4(2-5)3-6;2*1-2-3(4)5/h2-4H,1H3,(H,10,11)(H,12,13);4-6H,2-3H2,1H3;2*2H,1H2,(H,4,5)
InChIKeyKHXQWNAUSVVEHW-UHFFFAOYSA-N
XLogP1.51
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.41
LogP ≤ 51.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
ethane-1,2-diol;2-methylbenzene-1,3-dicarboxylic acid;2-methylprop-2-enoic acid
CID 174724266
2-methylbenzene-1,3-dicarboxylic acid;bis(2-methylprop-2-enoic acid)
CID 174662181
propane-1,2-diol;prop-2-enoic acid;terephthalic acid
CID 157389848
ethane;3-hydroxy-2-methylbenzoic acid;prop-1-ene
CID 143312363
2-methylbenzene-1,3-dicarboxylic acid;pent-1-en-1-ol
CID 158390128
1-chloropropane;2-methylbenzene-1,3-dicarboxylic acid
CID 174884619
2-methylbenzene-1,3-dicarboxylic acid;propane-1-thiol
CID 161282973
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
ethyl carbamate;phthalic acid;prop-2-enoic acid
CID 172775257
bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid
CID 174778770

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;2-methylpropane-1,3-diol;bis(prop-2-enoic acid)?
The IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;2-methylpropane-1,3-diol;bis(prop-2-enoic acid) (CID 174610230) is 2-methylbenzene-1,3-dicarboxylic acid;2-methylpropane-1,3-diol;bis(prop-2-enoic acid).
What is the SMILES notation for 2-methylbenzene-1,3-dicarboxylic acid;2-methylpropane-1,3-diol;bis(prop-2-enoic acid)?
The canonical SMILES for 2-methylbenzene-1,3-dicarboxylic acid;2-methylpropane-1,3-diol;bis(prop-2-enoic acid) is C=CC(=O)O.C=CC(=O)O.CC(CO)CO.Cc1c(C(=O)O)cccc1C(=O)O.
What is the InChIKey of 2-methylbenzene-1,3-dicarboxylic acid;2-methylpropane-1,3-diol;bis(prop-2-enoic acid)?
The InChIKey is KHXQWNAUSVVEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C4H10O2.2C3H4O2/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-4(2-5)3-6;2*1-2-3(4)5/h2-4H,1H3,(H,10,11)(H,12,13);4-6H,2-3H2,1H3;2*2H,1H2,(H,4,5).
What are the key properties of 2-methylbenzene-1,3-dicarboxylic acid;2-methylpropane-1,3-diol;bis(prop-2-enoic acid)?
2-methylbenzene-1,3-dicarboxylic acid;2-methylpropane-1,3-diol;bis(prop-2-enoic acid) has a molecular weight of 414.41 g/mol, XLogP of 1.51, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzene-1,3-dicarboxylic acid;2-methylpropane-1,3-diol;bis(prop-2-enoic acid) is sourced from PubChem (CID 174610230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).