dimethyl 2,3-dihydroxybut-2-enedioate

C6H8O6 — CID 54697656

IUPACdimethyl 2,3-dihydroxybut-2-enedioate
SMILESCOC(=O)C(O)=C(O)C(=O)OC
InChIInChI=1S/C6H8O6/c1-11-5(9)3(7)4(8)6(10)12-2/h7-8H,1-2H3
InChIKeyHMPNVUONVWQKFY-UHFFFAOYSA-N
MW176.12 g/mol
LogP-0.34
Rot. Bonds2

About dimethyl 2,3-dihydroxybut-2-enedioate

dimethyl 2,3-dihydroxybut-2-enedioate (PubChem CID 54697656) has the molecular formula C6H8O6 and a molecular weight of 176.12 g/mol. Its IUPAC name is dimethyl 2,3-dihydroxybut-2-enedioate.

Molecular Properties

Compound Namedimethyl 2,3-dihydroxybut-2-enedioate
PubChem CID54697656
Molecular FormulaC6H8O6
Molecular Weight176.12 g/mol
Exact Mass176.03
IUPAC Namedimethyl 2,3-dihydroxybut-2-enedioate
SMILESCOC(=O)C(O)=C(O)C(=O)OC
InChIInChI=1S/C6H8O6/c1-11-5(9)3(7)4(8)6(10)12-2/h7-8H,1-2H3
InChIKeyHMPNVUONVWQKFY-UHFFFAOYSA-N
XLogP-0.34
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.12
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2,3-dihydroxybut-2-enedioate
CID 54699194
methyl 3,3-difluoro-2-hydroxyprop-2-enoate
CID 10866398
dimethyl oxalate
CID 11120
dimethyl oxalate;hydrochloride
CID 172754902
2-methoxy-2-oxoacetic acid;bis(yttrium)
CID 58923801
ethane;2-methoxy-2-oxoacetic acid
CID 175061457
methyl 2-hydroxy(113C)prop-2-enoate
CID 102061345
1-O-ethyl 4-O-methyl (Z)-3-hydroxy-2-methylbut-2-enedioate
CID 134922200
methyl 3-hydroxy-3-methoxy-2-methylprop-2-enoate
CID 15971438
methyl 2,3-diiodobut-2-enoate
CID 71366810
methyl (E)-2-aminobut-2-enoate
CID 19894054
carbonic acid;methyl hydrogen carbonate
CID 175554276

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,3-dihydroxybut-2-enedioate?
The IUPAC name of dimethyl 2,3-dihydroxybut-2-enedioate (CID 54697656) is dimethyl 2,3-dihydroxybut-2-enedioate.
What is the SMILES notation for dimethyl 2,3-dihydroxybut-2-enedioate?
The canonical SMILES for dimethyl 2,3-dihydroxybut-2-enedioate is COC(=O)C(O)=C(O)C(=O)OC.
What is the InChIKey of dimethyl 2,3-dihydroxybut-2-enedioate?
The InChIKey is HMPNVUONVWQKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O6/c1-11-5(9)3(7)4(8)6(10)12-2/h7-8H,1-2H3.
What are the key properties of dimethyl 2,3-dihydroxybut-2-enedioate?
dimethyl 2,3-dihydroxybut-2-enedioate has a molecular weight of 176.12 g/mol, XLogP of -0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,3-dihydroxybut-2-enedioate is sourced from PubChem (CID 54697656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).