dimethyl 2-(2,3-diacetyloxypropyl)propanedioate

C12H18O8 — CID 11471808

IUPACdimethyl 2-(2,3-diacetyloxypropyl)propanedioate
SMILESCOC(=O)C(CC(COC(C)=O)OC(C)=O)C(=O)OC
InChIInChI=1S/C12H18O8/c1-7(13)19-6-9(20-8(2)14)5-10(11(15)17-3)12(16)18-4/h9-10H,5-6H2,1-4H3
InChIKeyMNDRVDFEGDYULM-UHFFFAOYSA-N
MW290.27 g/mol
LogP-0.17
Rot. Bonds7

About dimethyl 2-(2,3-diacetyloxypropyl)propanedioate

dimethyl 2-(2,3-diacetyloxypropyl)propanedioate (PubChem CID 11471808) has the molecular formula C12H18O8 and a molecular weight of 290.27 g/mol. Its IUPAC name is dimethyl 2-(2,3-diacetyloxypropyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2,3-diacetyloxypropyl)propanedioate
PubChem CID11471808
Molecular FormulaC12H18O8
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Namedimethyl 2-(2,3-diacetyloxypropyl)propanedioate
SMILESCOC(=O)C(CC(COC(C)=O)OC(C)=O)C(=O)OC
InChIInChI=1S/C12H18O8/c1-7(13)19-6-9(20-8(2)14)5-10(11(15)17-3)12(16)18-4/h9-10H,5-6H2,1-4H3
InChIKeyMNDRVDFEGDYULM-UHFFFAOYSA-N
XLogP-0.17
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2,3-diacetyloxypropyl)propanedioate?
The IUPAC name of dimethyl 2-(2,3-diacetyloxypropyl)propanedioate (CID 11471808) is dimethyl 2-(2,3-diacetyloxypropyl)propanedioate.
What is the SMILES notation for dimethyl 2-(2,3-diacetyloxypropyl)propanedioate?
The canonical SMILES for dimethyl 2-(2,3-diacetyloxypropyl)propanedioate is COC(=O)C(CC(COC(C)=O)OC(C)=O)C(=O)OC.
What is the InChIKey of dimethyl 2-(2,3-diacetyloxypropyl)propanedioate?
The InChIKey is MNDRVDFEGDYULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O8/c1-7(13)19-6-9(20-8(2)14)5-10(11(15)17-3)12(16)18-4/h9-10H,5-6H2,1-4H3.
What are the key properties of dimethyl 2-(2,3-diacetyloxypropyl)propanedioate?
dimethyl 2-(2,3-diacetyloxypropyl)propanedioate has a molecular weight of 290.27 g/mol, XLogP of -0.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2,3-diacetyloxypropyl)propanedioate is sourced from PubChem (CID 11471808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).