2-oxopropyl 4-(2-methoxypropanoyloxy)-3-oxopentanoate

C12H18O7 — CID 59917817

IUPAC2-oxopropyl 4-(2-methoxypropanoyloxy)-3-oxopentanoate
SMILESCOC(C)C(=O)OC(C)C(=O)CC(=O)OCC(C)=O
InChIInChI=1S/C12H18O7/c1-7(13)6-18-11(15)5-10(14)8(2)19-12(16)9(3)17-4/h8-9H,5-6H2,1-4H3
InChIKeyACDVQDOJCQZQLF-UHFFFAOYSA-N
MW274.27 g/mol
LogP0.04
Rot. Bonds8

About 2-oxopropyl 4-(2-methoxypropanoyloxy)-3-oxopentanoate

2-oxopropyl 4-(2-methoxypropanoyloxy)-3-oxopentanoate (PubChem CID 59917817) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is 2-oxopropyl 4-(2-methoxypropanoyloxy)-3-oxopentanoate.

Molecular Properties

Compound Name2-oxopropyl 4-(2-methoxypropanoyloxy)-3-oxopentanoate
PubChem CID59917817
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name2-oxopropyl 4-(2-methoxypropanoyloxy)-3-oxopentanoate
SMILESCOC(C)C(=O)OC(C)C(=O)CC(=O)OCC(C)=O
InChIInChI=1S/C12H18O7/c1-7(13)6-18-11(15)5-10(14)8(2)19-12(16)9(3)17-4/h8-9H,5-6H2,1-4H3
InChIKeyACDVQDOJCQZQLF-UHFFFAOYSA-N
XLogP0.04
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 4-(2-methoxypropanoyloxy)-3-oxopentanoate?
The IUPAC name of 2-oxopropyl 4-(2-methoxypropanoyloxy)-3-oxopentanoate (CID 59917817) is 2-oxopropyl 4-(2-methoxypropanoyloxy)-3-oxopentanoate.
What is the SMILES notation for 2-oxopropyl 4-(2-methoxypropanoyloxy)-3-oxopentanoate?
The canonical SMILES for 2-oxopropyl 4-(2-methoxypropanoyloxy)-3-oxopentanoate is COC(C)C(=O)OC(C)C(=O)CC(=O)OCC(C)=O.
What is the InChIKey of 2-oxopropyl 4-(2-methoxypropanoyloxy)-3-oxopentanoate?
The InChIKey is ACDVQDOJCQZQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O7/c1-7(13)6-18-11(15)5-10(14)8(2)19-12(16)9(3)17-4/h8-9H,5-6H2,1-4H3.
What are the key properties of 2-oxopropyl 4-(2-methoxypropanoyloxy)-3-oxopentanoate?
2-oxopropyl 4-(2-methoxypropanoyloxy)-3-oxopentanoate has a molecular weight of 274.27 g/mol, XLogP of 0.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 4-(2-methoxypropanoyloxy)-3-oxopentanoate is sourced from PubChem (CID 59917817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).