dimethyl 2-[(E)-4-acetyloxy-3-methylbut-2-enyl]propanedioate

C12H18O6 — CID 10015362

IUPACdimethyl 2-[(E)-4-acetyloxy-3-methylbut-2-enyl]propanedioate
SMILESCOC(=O)C(C/C=C(\C)COC(C)=O)C(=O)OC
InChIInChI=1S/C12H18O6/c1-8(7-18-9(2)13)5-6-10(11(14)16-3)12(15)17-4/h5,10H,6-7H2,1-4H3/b8-5+
InChIKeyXNLFYQZBEHEBAG-VMPITWQZSA-N
MW258.27 g/mol
LogP0.85
Rot. Bonds6

About dimethyl 2-[(E)-4-acetyloxy-3-methylbut-2-enyl]propanedioate

dimethyl 2-[(E)-4-acetyloxy-3-methylbut-2-enyl]propanedioate (PubChem CID 10015362) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is dimethyl 2-[(E)-4-acetyloxy-3-methylbut-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-4-acetyloxy-3-methylbut-2-enyl]propanedioate
PubChem CID10015362
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Namedimethyl 2-[(E)-4-acetyloxy-3-methylbut-2-enyl]propanedioate
SMILESCOC(=O)C(C/C=C(\C)COC(C)=O)C(=O)OC
InChIInChI=1S/C12H18O6/c1-8(7-18-9(2)13)5-6-10(11(14)16-3)12(15)17-4/h5,10H,6-7H2,1-4H3/b8-5+
InChIKeyXNLFYQZBEHEBAG-VMPITWQZSA-N
XLogP0.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-4-acetyloxy-3-methylbut-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-4-acetyloxy-3-methylbut-2-enyl]propanedioate (CID 10015362) is dimethyl 2-[(E)-4-acetyloxy-3-methylbut-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-4-acetyloxy-3-methylbut-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-4-acetyloxy-3-methylbut-2-enyl]propanedioate is COC(=O)C(C/C=C(\C)COC(C)=O)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-4-acetyloxy-3-methylbut-2-enyl]propanedioate?
The InChIKey is XNLFYQZBEHEBAG-VMPITWQZSA-N. The full InChI is InChI=1S/C12H18O6/c1-8(7-18-9(2)13)5-6-10(11(14)16-3)12(15)17-4/h5,10H,6-7H2,1-4H3/b8-5+.
What are the key properties of dimethyl 2-[(E)-4-acetyloxy-3-methylbut-2-enyl]propanedioate?
dimethyl 2-[(E)-4-acetyloxy-3-methylbut-2-enyl]propanedioate has a molecular weight of 258.27 g/mol, XLogP of 0.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-4-acetyloxy-3-methylbut-2-enyl]propanedioate is sourced from PubChem (CID 10015362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).