dimethyl 2-acetyloxypentanedioate

C9H14O6 — CID 13081433

IUPACdimethyl 2-acetyloxypentanedioate
SMILESCOC(=O)CCC(OC(C)=O)C(=O)OC
InChIInChI=1S/C9H14O6/c1-6(10)15-7(9(12)14-3)4-5-8(11)13-2/h7H,4-5H2,1-3H3
InChIKeyMNBMHZBRWKHZSL-UHFFFAOYSA-N
MW218.20 g/mol
LogP0.04
Rot. Bonds5

About dimethyl 2-acetyloxypentanedioate

dimethyl 2-acetyloxypentanedioate (PubChem CID 13081433) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is dimethyl 2-acetyloxypentanedioate.

Molecular Properties

Compound Namedimethyl 2-acetyloxypentanedioate
PubChem CID13081433
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Namedimethyl 2-acetyloxypentanedioate
SMILESCOC(=O)CCC(OC(C)=O)C(=O)OC
InChIInChI=1S/C9H14O6/c1-6(10)15-7(9(12)14-3)4-5-8(11)13-2/h7H,4-5H2,1-3H3
InChIKeyMNBMHZBRWKHZSL-UHFFFAOYSA-N
XLogP0.04
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-acetyloxypentanedioate?
The IUPAC name of dimethyl 2-acetyloxypentanedioate (CID 13081433) is dimethyl 2-acetyloxypentanedioate.
What is the SMILES notation for dimethyl 2-acetyloxypentanedioate?
The canonical SMILES for dimethyl 2-acetyloxypentanedioate is COC(=O)CCC(OC(C)=O)C(=O)OC.
What is the InChIKey of dimethyl 2-acetyloxypentanedioate?
The InChIKey is MNBMHZBRWKHZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6/c1-6(10)15-7(9(12)14-3)4-5-8(11)13-2/h7H,4-5H2,1-3H3.
What are the key properties of dimethyl 2-acetyloxypentanedioate?
dimethyl 2-acetyloxypentanedioate has a molecular weight of 218.20 g/mol, XLogP of 0.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-acetyloxypentanedioate is sourced from PubChem (CID 13081433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).