diethyl 2-(1-ethoxy-4-methyl-2-oxopentyl)propanedioate

C15H26O6 — CID 45382054

IUPACdiethyl 2-(1-ethoxy-4-methyl-2-oxopentyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(OCC)C(=O)CC(C)C
InChIInChI=1S/C15H26O6/c1-6-19-13(11(16)9-10(4)5)12(14(17)20-7-2)15(18)21-8-3/h10,12-13H,6-9H2,1-5H3
InChIKeyOXBDUGKSTGTVFF-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.75
Rot. Bonds10

About diethyl 2-(1-ethoxy-4-methyl-2-oxopentyl)propanedioate

diethyl 2-(1-ethoxy-4-methyl-2-oxopentyl)propanedioate (PubChem CID 45382054) has the molecular formula C15H26O6 and a molecular weight of 302.37 g/mol. Its IUPAC name is diethyl 2-(1-ethoxy-4-methyl-2-oxopentyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1-ethoxy-4-methyl-2-oxopentyl)propanedioate
PubChem CID45382054
Molecular FormulaC15H26O6
Molecular Weight302.37 g/mol
Exact Mass302.17
IUPAC Namediethyl 2-(1-ethoxy-4-methyl-2-oxopentyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(OCC)C(=O)CC(C)C
InChIInChI=1S/C15H26O6/c1-6-19-13(11(16)9-10(4)5)12(14(17)20-7-2)15(18)21-8-3/h10,12-13H,6-9H2,1-5H3
InChIKeyOXBDUGKSTGTVFF-UHFFFAOYSA-N
XLogP1.75
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 diethyl 2-(1-ethoxy-4-methyl-2-oxopentyl)propanedioate?
The IUPAC name of diethyl 2-(1-ethoxy-4-methyl-2-oxopentyl)propanedioate (CID 45382054) is diethyl 2-(1-ethoxy-4-methyl-2-oxopentyl)propanedioate.
What is the SMILES notation for diethyl 2-(1-ethoxy-4-methyl-2-oxopentyl)propanedioate?
The canonical SMILES for diethyl 2-(1-ethoxy-4-methyl-2-oxopentyl)propanedioate is CCOC(=O)C(C(=O)OCC)C(OCC)C(=O)CC(C)C.
What is the InChIKey of diethyl 2-(1-ethoxy-4-methyl-2-oxopentyl)propanedioate?
The InChIKey is OXBDUGKSTGTVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O6/c1-6-19-13(11(16)9-10(4)5)12(14(17)20-7-2)15(18)21-8-3/h10,12-13H,6-9H2,1-5H3.
What are the key properties of diethyl 2-(1-ethoxy-4-methyl-2-oxopentyl)propanedioate?
diethyl 2-(1-ethoxy-4-methyl-2-oxopentyl)propanedioate has a molecular weight of 302.37 g/mol, XLogP of 1.75, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1-ethoxy-4-methyl-2-oxopentyl)propanedioate is sourced from PubChem (CID 45382054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).