methyl 3-hydroxy-2-methylidenebutanoate;3-methylideneoxolane-2,5-dione

C11H14O6 — CID 174815384

IUPACmethyl 3-hydroxy-2-methylidenebutanoate;3-methylideneoxolane-2,5-dione
SMILESC=C(C(=O)OC)C(C)O.C=C1CC(=O)OC1=O
InChIInChI=1S/C6H10O3.C5H4O3/c1-4(5(2)7)6(8)9-3;1-3-2-4(6)8-5(3)7/h5,7H,1H2,2-3H3;1-2H2
InChIKeySQOHAZGXIWBZPE-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.11
Rot. Bonds2

About methyl 3-hydroxy-2-methylidenebutanoate;3-methylideneoxolane-2,5-dione

methyl 3-hydroxy-2-methylidenebutanoate;3-methylideneoxolane-2,5-dione (PubChem CID 174815384) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is methyl 3-hydroxy-2-methylidenebutanoate;3-methylideneoxolane-2,5-dione.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-methylidenebutanoate;3-methylideneoxolane-2,5-dione
PubChem CID174815384
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Namemethyl 3-hydroxy-2-methylidenebutanoate;3-methylideneoxolane-2,5-dione
SMILESC=C(C(=O)OC)C(C)O.C=C1CC(=O)OC1=O
InChIInChI=1S/C6H10O3.C5H4O3/c1-4(5(2)7)6(8)9-3;1-3-2-4(6)8-5(3)7/h5,7H,1H2,2-3H3;1-2H2
InChIKeySQOHAZGXIWBZPE-UHFFFAOYSA-N
XLogP0.11
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-methylidenebutanoate;3-methylideneoxolane-2,5-dione?
The IUPAC name of methyl 3-hydroxy-2-methylidenebutanoate;3-methylideneoxolane-2,5-dione (CID 174815384) is methyl 3-hydroxy-2-methylidenebutanoate;3-methylideneoxolane-2,5-dione.
What is the SMILES notation for methyl 3-hydroxy-2-methylidenebutanoate;3-methylideneoxolane-2,5-dione?
The canonical SMILES for methyl 3-hydroxy-2-methylidenebutanoate;3-methylideneoxolane-2,5-dione is C=C(C(=O)OC)C(C)O.C=C1CC(=O)OC1=O.
What is the InChIKey of methyl 3-hydroxy-2-methylidenebutanoate;3-methylideneoxolane-2,5-dione?
The InChIKey is SQOHAZGXIWBZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.C5H4O3/c1-4(5(2)7)6(8)9-3;1-3-2-4(6)8-5(3)7/h5,7H,1H2,2-3H3;1-2H2.
What are the key properties of methyl 3-hydroxy-2-methylidenebutanoate;3-methylideneoxolane-2,5-dione?
methyl 3-hydroxy-2-methylidenebutanoate;3-methylideneoxolane-2,5-dione has a molecular weight of 242.23 g/mol, XLogP of 0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-methylidenebutanoate;3-methylideneoxolane-2,5-dione is sourced from PubChem (CID 174815384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).