dimethyl 2-acetyloxy-3-methylbut-2-enedioate

C9H12O6 — CID 59392907

IUPACdimethyl 2-acetyloxy-3-methylbut-2-enedioate
SMILESCOC(=O)C(C)=C(OC(C)=O)C(=O)OC
InChIInChI=1S/C9H12O6/c1-5(8(11)13-3)7(9(12)14-4)15-6(2)10/h1-4H3
InChIKeyTUBJBSQYWRRAJD-UHFFFAOYSA-N
MW216.19 g/mol
LogP0.17
Rot. Bonds3

About dimethyl 2-acetyloxy-3-methylbut-2-enedioate

dimethyl 2-acetyloxy-3-methylbut-2-enedioate (PubChem CID 59392907) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is dimethyl 2-acetyloxy-3-methylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl 2-acetyloxy-3-methylbut-2-enedioate
PubChem CID59392907
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Namedimethyl 2-acetyloxy-3-methylbut-2-enedioate
SMILESCOC(=O)C(C)=C(OC(C)=O)C(=O)OC
InChIInChI=1S/C9H12O6/c1-5(8(11)13-3)7(9(12)14-4)15-6(2)10/h1-4H3
InChIKeyTUBJBSQYWRRAJD-UHFFFAOYSA-N
XLogP0.17
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 2-acetyloxy-3-methylbut-2-enedioate?
The IUPAC name of dimethyl 2-acetyloxy-3-methylbut-2-enedioate (CID 59392907) is dimethyl 2-acetyloxy-3-methylbut-2-enedioate.
What is the SMILES notation for dimethyl 2-acetyloxy-3-methylbut-2-enedioate?
The canonical SMILES for dimethyl 2-acetyloxy-3-methylbut-2-enedioate is COC(=O)C(C)=C(OC(C)=O)C(=O)OC.
What is the InChIKey of dimethyl 2-acetyloxy-3-methylbut-2-enedioate?
The InChIKey is TUBJBSQYWRRAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6/c1-5(8(11)13-3)7(9(12)14-4)15-6(2)10/h1-4H3.
What are the key properties of dimethyl 2-acetyloxy-3-methylbut-2-enedioate?
dimethyl 2-acetyloxy-3-methylbut-2-enedioate has a molecular weight of 216.19 g/mol, XLogP of 0.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-acetyloxy-3-methylbut-2-enedioate is sourced from PubChem (CID 59392907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).