dimethyl 2-[hydroxy(methoxy)methylidene]propanedioate

C7H10O6 — CID 11255950

IUPACdimethyl 2-[hydroxy(methoxy)methylidene]propanedioate
SMILESCOC(=O)C(C(=O)OC)=C(O)OC
InChIInChI=1S/C7H10O6/c1-11-5(8)4(6(9)12-2)7(10)13-3/h8H,1-3H3
InChIKeyLJCZCQMIWSVJBF-UHFFFAOYSA-N
MW190.15 g/mol
LogP-0.25
Rot. Bonds3

About dimethyl 2-[hydroxy(methoxy)methylidene]propanedioate

dimethyl 2-[hydroxy(methoxy)methylidene]propanedioate (PubChem CID 11255950) has the molecular formula C7H10O6 and a molecular weight of 190.15 g/mol. Its IUPAC name is dimethyl 2-[hydroxy(methoxy)methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[hydroxy(methoxy)methylidene]propanedioate
PubChem CID11255950
Molecular FormulaC7H10O6
Molecular Weight190.15 g/mol
Exact Mass190.05
IUPAC Namedimethyl 2-[hydroxy(methoxy)methylidene]propanedioate
SMILESCOC(=O)C(C(=O)OC)=C(O)OC
InChIInChI=1S/C7H10O6/c1-11-5(8)4(6(9)12-2)7(10)13-3/h8H,1-3H3
InChIKeyLJCZCQMIWSVJBF-UHFFFAOYSA-N
XLogP-0.25
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.15
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[hydroxy(methoxy)methylidene]propanedioate?
The IUPAC name of dimethyl 2-[hydroxy(methoxy)methylidene]propanedioate (CID 11255950) is dimethyl 2-[hydroxy(methoxy)methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[hydroxy(methoxy)methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[hydroxy(methoxy)methylidene]propanedioate is COC(=O)C(C(=O)OC)=C(O)OC.
What is the InChIKey of dimethyl 2-[hydroxy(methoxy)methylidene]propanedioate?
The InChIKey is LJCZCQMIWSVJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O6/c1-11-5(8)4(6(9)12-2)7(10)13-3/h8H,1-3H3.
What are the key properties of dimethyl 2-[hydroxy(methoxy)methylidene]propanedioate?
dimethyl 2-[hydroxy(methoxy)methylidene]propanedioate has a molecular weight of 190.15 g/mol, XLogP of -0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[hydroxy(methoxy)methylidene]propanedioate is sourced from PubChem (CID 11255950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).