bis(but-2-enedioic acid);2-methylpropane-1,3-diol

C12H18O10 — CID 173234251

IUPACbis(but-2-enedioic acid);2-methylpropane-1,3-diol
SMILESCC(CO)CO.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/2C4H4O4.C4H10O2/c2*5-3(6)1-2-4(7)8;1-4(2-5)3-6/h2*1-2H,(H,5,6)(H,7,8);4-6H,2-3H2,1H3
InChIKeyQTFMQDSPOFAREM-UHFFFAOYSA-N
MW322.27 g/mol
LogP-0.97
Rot. Bonds6

About bis(but-2-enedioic acid);2-methylpropane-1,3-diol

bis(but-2-enedioic acid);2-methylpropane-1,3-diol (PubChem CID 173234251) has the molecular formula C12H18O10 and a molecular weight of 322.27 g/mol. Its IUPAC name is bis(but-2-enedioic acid);2-methylpropane-1,3-diol.

Molecular Properties

Compound Namebis(but-2-enedioic acid);2-methylpropane-1,3-diol
PubChem CID173234251
Molecular FormulaC12H18O10
Molecular Weight322.27 g/mol
Exact Mass322.09
IUPAC Namebis(but-2-enedioic acid);2-methylpropane-1,3-diol
SMILESCC(CO)CO.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/2C4H4O4.C4H10O2/c2*5-3(6)1-2-4(7)8;1-4(2-5)3-6/h2*1-2H,(H,5,6)(H,7,8);4-6H,2-3H2,1H3
InChIKeyQTFMQDSPOFAREM-UHFFFAOYSA-N
XLogP-0.97
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.27
LogP ≤ 5-0.97
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

but-2-enedioic acid;propane-1,2-diol
CID 71366935
4-[(3-hydroxy-2-methylpropyl)amino]-4-oxobut-2-enoic acid
CID 77055688
bis(4-amino-4-oxobut-2-enoic acid);propane-1,2-diol
CID 173054168
pentakis((2S,3R)-butane-1,2,3,4-tetrol);bis((Z)-but-2-enedioic acid)
CID 157481940
(Z)-but-2-enedioic acid;2-hydroxyethyl(trimethyl)azanium;propane-1,2-diol;chloride
CID 175602102
(Z)-but-2-enedioic acid;2-methylpropanoic acid
CID 175222424
2-methylbut-2-enoic acid;2-methylpropane-1,3-diol
CID 174817771
tris(but-2-enedioic acid);ethane-1,2-diol
CID 158068742
tetrakis((Z)-but-2-enedioic acid);ethane-1,2-diol
CID 175057251
ethane;2-methylpropane-1,3-diol
CID 87127502
(Z)-but-2-enedioic acid;2-hydroxypropanoic acid
CID 87151083
bis((Z)-but-2-enedioic acid);2-hydroxypropanoic acid
CID 172820992

Frequently Asked Questions

What is the IUPAC name of bis(but-2-enedioic acid);2-methylpropane-1,3-diol?
The IUPAC name of bis(but-2-enedioic acid);2-methylpropane-1,3-diol (CID 173234251) is bis(but-2-enedioic acid);2-methylpropane-1,3-diol.
What is the SMILES notation for bis(but-2-enedioic acid);2-methylpropane-1,3-diol?
The canonical SMILES for bis(but-2-enedioic acid);2-methylpropane-1,3-diol is CC(CO)CO.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.
What is the InChIKey of bis(but-2-enedioic acid);2-methylpropane-1,3-diol?
The InChIKey is QTFMQDSPOFAREM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H4O4.C4H10O2/c2*5-3(6)1-2-4(7)8;1-4(2-5)3-6/h2*1-2H,(H,5,6)(H,7,8);4-6H,2-3H2,1H3.
What are the key properties of bis(but-2-enedioic acid);2-methylpropane-1,3-diol?
bis(but-2-enedioic acid);2-methylpropane-1,3-diol has a molecular weight of 322.27 g/mol, XLogP of -0.97, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-2-enedioic acid);2-methylpropane-1,3-diol is sourced from PubChem (CID 173234251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).