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

C9H14O5 — CID 54694609

IUPACdiethyl (Z)-2-hydroxy-3-methylbut-2-enedioate
SMILESCCOC(=O)/C(C)=C(\O)C(=O)OCC
InChIInChI=1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h10H,4-5H2,1-3H3/b7-6-
InChIKeyFAWHPGNOXCOYEU-SREVYHEPSA-N
MW202.21 g/mol
LogP0.94
Rot. Bonds4

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

diethyl (Z)-2-hydroxy-3-methylbut-2-enedioate (PubChem CID 54694609) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is diethyl (Z)-2-hydroxy-3-methylbut-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-hydroxy-3-methylbut-2-enedioate
PubChem CID54694609
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Namediethyl (Z)-2-hydroxy-3-methylbut-2-enedioate
SMILESCCOC(=O)/C(C)=C(\O)C(=O)OCC
InChIInChI=1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h10H,4-5H2,1-3H3/b7-6-
InChIKeyFAWHPGNOXCOYEU-SREVYHEPSA-N
XLogP0.94
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.94
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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Related Compounds

3-Hydroxy-4-methylfuran-2(5H)-one
CID 12799211
4-Hydroxy-3-methyl-2(5H)-furanone
CID 54711386
Diethyl 2-hydroxyfumarate
CID 54676712
Diethyl 2-Hydroxybut-2-enedioate
CID 54693037
Ethylene glycol dimethylmethacrylate
CID 22712971
diethyl (E)-2-hydroxybut-2-enedioate
CID 54691416
dimethyl (Z)-2-hydroxy-3-methylbut-2-enedioate
CID 59960583
Trihydroxymethylpropyl trimethylacrylate
CID 87515704
Diethylene glycol dimethylmethacrylate
CID 88762893
(Z)-4-ethoxy-3-hydroxy-2-methyl-4-oxobut-2-enoic acid
CID 88936827
Diethyl dihydroxymaleate
CID 129801155
diethyl (E)-2-hydroxy-3-methyl-but-2-enedioate
CID 23722388

Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-hydroxy-3-methylbut-2-enedioate?
The IUPAC name of diethyl (Z)-2-hydroxy-3-methylbut-2-enedioate (CID 54694609) is diethyl (Z)-2-hydroxy-3-methylbut-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-hydroxy-3-methylbut-2-enedioate?
The canonical SMILES for diethyl (Z)-2-hydroxy-3-methylbut-2-enedioate is CCOC(=O)/C(C)=C(\O)C(=O)OCC.
What is the InChIKey of diethyl (Z)-2-hydroxy-3-methylbut-2-enedioate?
The InChIKey is FAWHPGNOXCOYEU-SREVYHEPSA-N. The full InChI is InChI=1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h10H,4-5H2,1-3H3/b7-6-.
What are the key properties of diethyl (Z)-2-hydroxy-3-methylbut-2-enedioate?
diethyl (Z)-2-hydroxy-3-methylbut-2-enedioate has a molecular weight of 202.21 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-hydroxy-3-methylbut-2-enedioate is sourced from PubChem (CID 54694609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).