dimethyl (Z)-2-hydroxy-3-methylbut-2-enedioate

C7H10O5 — CID 59960583

IUPACdimethyl (Z)-2-hydroxy-3-methylbut-2-enedioate
SMILESCOC(=O)/C(C)=C(\O)C(=O)OC
InChIInChI=1S/C7H10O5/c1-4(6(9)11-2)5(8)7(10)12-3/h8H,1-3H3/b5-4-
InChIKeyWOUCGSRBPTUMLP-PLNGDYQASA-N
MW174.15 g/mol
LogP0.16
Rot. Bonds2

About dimethyl (Z)-2-hydroxy-3-methylbut-2-enedioate

dimethyl (Z)-2-hydroxy-3-methylbut-2-enedioate (PubChem CID 59960583) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is dimethyl (Z)-2-hydroxy-3-methylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-hydroxy-3-methylbut-2-enedioate
PubChem CID59960583
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Namedimethyl (Z)-2-hydroxy-3-methylbut-2-enedioate
SMILESCOC(=O)/C(C)=C(\O)C(=O)OC
InChIInChI=1S/C7H10O5/c1-4(6(9)11-2)5(8)7(10)12-3/h8H,1-3H3/b5-4-
InChIKeyWOUCGSRBPTUMLP-PLNGDYQASA-N
XLogP0.16
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-hydroxy-3-methylbut-2-enedioate?
The IUPAC name of dimethyl (Z)-2-hydroxy-3-methylbut-2-enedioate (CID 59960583) is dimethyl (Z)-2-hydroxy-3-methylbut-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-hydroxy-3-methylbut-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-hydroxy-3-methylbut-2-enedioate is COC(=O)/C(C)=C(\O)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-hydroxy-3-methylbut-2-enedioate?
The InChIKey is WOUCGSRBPTUMLP-PLNGDYQASA-N. The full InChI is InChI=1S/C7H10O5/c1-4(6(9)11-2)5(8)7(10)12-3/h8H,1-3H3/b5-4-.
What are the key properties of dimethyl (Z)-2-hydroxy-3-methylbut-2-enedioate?
dimethyl (Z)-2-hydroxy-3-methylbut-2-enedioate has a molecular weight of 174.15 g/mol, XLogP of 0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-hydroxy-3-methylbut-2-enedioate is sourced from PubChem (CID 59960583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).