ethane-1,2-diol;2-methylbenzene-1,3-dicarboxylic acid;2-methylprop-2-enoic acid

C15H20O8 — CID 174724266

IUPACethane-1,2-diol;2-methylbenzene-1,3-dicarboxylic acid;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.Cc1c(C(=O)O)cccc1C(=O)O.OCCO
InChIInChI=1S/C9H8O4.C4H6O2.C2H6O2/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-3(2)4(5)6;3-1-2-4/h2-4H,1H3,(H,10,11)(H,12,13);1H2,2H3,(H,5,6);3-4H,1-2H2
InChIKeyKKYAYTCREKATLB-UHFFFAOYSA-N
MW328.32 g/mol
LogP1.01
Rot. Bonds4

About ethane-1,2-diol;2-methylbenzene-1,3-dicarboxylic acid;2-methylprop-2-enoic acid

ethane-1,2-diol;2-methylbenzene-1,3-dicarboxylic acid;2-methylprop-2-enoic acid (PubChem CID 174724266) has the molecular formula C15H20O8 and a molecular weight of 328.32 g/mol. Its IUPAC name is ethane-1,2-diol;2-methylbenzene-1,3-dicarboxylic acid;2-methylprop-2-enoic acid.

Molecular Properties

Compound Nameethane-1,2-diol;2-methylbenzene-1,3-dicarboxylic acid;2-methylprop-2-enoic acid
PubChem CID174724266
Molecular FormulaC15H20O8
Molecular Weight328.32 g/mol
Exact Mass328.12
IUPAC Nameethane-1,2-diol;2-methylbenzene-1,3-dicarboxylic acid;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.Cc1c(C(=O)O)cccc1C(=O)O.OCCO
InChIInChI=1S/C9H8O4.C4H6O2.C2H6O2/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-3(2)4(5)6;3-1-2-4/h2-4H,1H3,(H,10,11)(H,12,13);1H2,2H3,(H,5,6);3-4H,1-2H2
InChIKeyKKYAYTCREKATLB-UHFFFAOYSA-N
XLogP1.01
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 51.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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;bis(2-methylprop-2-enoic acid)
CID 174662181
bis(butane-1,4-diol);bis(2-methylprop-2-enoic acid);phthalic acid
CID 161076356
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
2-methylbenzene-1,3-dicarboxylic acid;nonan-1-ol
CID 174248307
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418
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
bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid
CID 174778770
3-carbonochloridoyl-2-methylbenzoic acid
CID 89389383
bis(ethane-1,2-diol);ethene;2-methylprop-2-enoic acid
CID 173395438
2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone
CID 174493325

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;2-methylbenzene-1,3-dicarboxylic acid;2-methylprop-2-enoic acid?
The IUPAC name of ethane-1,2-diol;2-methylbenzene-1,3-dicarboxylic acid;2-methylprop-2-enoic acid (CID 174724266) is ethane-1,2-diol;2-methylbenzene-1,3-dicarboxylic acid;2-methylprop-2-enoic acid.
What is the SMILES notation for ethane-1,2-diol;2-methylbenzene-1,3-dicarboxylic acid;2-methylprop-2-enoic acid?
The canonical SMILES for ethane-1,2-diol;2-methylbenzene-1,3-dicarboxylic acid;2-methylprop-2-enoic acid is C=C(C)C(=O)O.Cc1c(C(=O)O)cccc1C(=O)O.OCCO.
What is the InChIKey of ethane-1,2-diol;2-methylbenzene-1,3-dicarboxylic acid;2-methylprop-2-enoic acid?
The InChIKey is KKYAYTCREKATLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C4H6O2.C2H6O2/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-3(2)4(5)6;3-1-2-4/h2-4H,1H3,(H,10,11)(H,12,13);1H2,2H3,(H,5,6);3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;2-methylbenzene-1,3-dicarboxylic acid;2-methylprop-2-enoic acid?
ethane-1,2-diol;2-methylbenzene-1,3-dicarboxylic acid;2-methylprop-2-enoic acid has a molecular weight of 328.32 g/mol, XLogP of 1.01, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;2-methylbenzene-1,3-dicarboxylic acid;2-methylprop-2-enoic acid is sourced from PubChem (CID 174724266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).