1-O-ethyl 5-O-methyl 3-oxopentanedioate

C8H12O5 — CID 10997773

IUPAC1-O-ethyl 5-O-methyl 3-oxopentanedioate
SMILESCCOC(=O)CC(=O)CC(=O)OC
InChIInChI=1S/C8H12O5/c1-3-13-8(11)5-6(9)4-7(10)12-2/h3-5H2,1-2H3
InChIKeyJBBQRDSBFWLESZ-UHFFFAOYSA-N
MW188.18 g/mol
LogP0.07
Rot. Bonds5

About 1-O-ethyl 5-O-methyl 3-oxopentanedioate

1-O-ethyl 5-O-methyl 3-oxopentanedioate (PubChem CID 10997773) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl 3-oxopentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl 3-oxopentanedioate
PubChem CID10997773
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name1-O-ethyl 5-O-methyl 3-oxopentanedioate
SMILESCCOC(=O)CC(=O)CC(=O)OC
InChIInChI=1S/C8H12O5/c1-3-13-8(11)5-6(9)4-7(10)12-2/h3-5H2,1-2H3
InChIKeyJBBQRDSBFWLESZ-UHFFFAOYSA-N
XLogP0.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-O-ethyl 5-O-methyl 3-oxopentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl 3-oxopentanedioate (CID 10997773) is 1-O-ethyl 5-O-methyl 3-oxopentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl 3-oxopentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl 3-oxopentanedioate is CCOC(=O)CC(=O)CC(=O)OC.
What is the InChIKey of 1-O-ethyl 5-O-methyl 3-oxopentanedioate?
The InChIKey is JBBQRDSBFWLESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-3-13-8(11)5-6(9)4-7(10)12-2/h3-5H2,1-2H3.
What are the key properties of 1-O-ethyl 5-O-methyl 3-oxopentanedioate?
1-O-ethyl 5-O-methyl 3-oxopentanedioate has a molecular weight of 188.18 g/mol, XLogP of 0.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl 3-oxopentanedioate is sourced from PubChem (CID 10997773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).