dimethyl 2-hydroxy-3-methylidenebutanedioate

C7H10O5 — CID 11030316

IUPACdimethyl 2-hydroxy-3-methylidenebutanedioate
SMILESC=C(C(=O)OC)C(O)C(=O)OC
InChIInChI=1S/C7H10O5/c1-4(6(9)11-2)5(8)7(10)12-3/h5,8H,1H2,2-3H3
InChIKeyGAZUJDVBGHJEFV-UHFFFAOYSA-N
MW174.15 g/mol
LogP-0.75
Rot. Bonds3

About dimethyl 2-hydroxy-3-methylidenebutanedioate

dimethyl 2-hydroxy-3-methylidenebutanedioate (PubChem CID 11030316) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is dimethyl 2-hydroxy-3-methylidenebutanedioate.

Molecular Properties

Compound Namedimethyl 2-hydroxy-3-methylidenebutanedioate
PubChem CID11030316
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Namedimethyl 2-hydroxy-3-methylidenebutanedioate
SMILESC=C(C(=O)OC)C(O)C(=O)OC
InChIInChI=1S/C7H10O5/c1-4(6(9)11-2)5(8)7(10)12-3/h5,8H,1H2,2-3H3
InChIKeyGAZUJDVBGHJEFV-UHFFFAOYSA-N
XLogP-0.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-hydroxy-3-methylidenebutanedioate?
The IUPAC name of dimethyl 2-hydroxy-3-methylidenebutanedioate (CID 11030316) is dimethyl 2-hydroxy-3-methylidenebutanedioate.
What is the SMILES notation for dimethyl 2-hydroxy-3-methylidenebutanedioate?
The canonical SMILES for dimethyl 2-hydroxy-3-methylidenebutanedioate is C=C(C(=O)OC)C(O)C(=O)OC.
What is the InChIKey of dimethyl 2-hydroxy-3-methylidenebutanedioate?
The InChIKey is GAZUJDVBGHJEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5/c1-4(6(9)11-2)5(8)7(10)12-3/h5,8H,1H2,2-3H3.
What are the key properties of dimethyl 2-hydroxy-3-methylidenebutanedioate?
dimethyl 2-hydroxy-3-methylidenebutanedioate has a molecular weight of 174.15 g/mol, XLogP of -0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-hydroxy-3-methylidenebutanedioate is sourced from PubChem (CID 11030316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).