4-O-ethyl 1-O-methyl 2-acetylbutanedioate

C9H14O5 — CID 15013217

IUPAC4-O-ethyl 1-O-methyl 2-acetylbutanedioate
SMILESCCOC(=O)CC(C(C)=O)C(=O)OC
InChIInChI=1S/C9H14O5/c1-4-14-8(11)5-7(6(2)10)9(12)13-3/h7H,4-5H2,1-3H3
InChIKeyJWQJMXOXVMQZGT-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.32
Rot. Bonds5

About 4-O-ethyl 1-O-methyl 2-acetylbutanedioate

4-O-ethyl 1-O-methyl 2-acetylbutanedioate (PubChem CID 15013217) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 4-O-ethyl 1-O-methyl 2-acetylbutanedioate.

Molecular Properties

Compound Name4-O-ethyl 1-O-methyl 2-acetylbutanedioate
PubChem CID15013217
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name4-O-ethyl 1-O-methyl 2-acetylbutanedioate
SMILESCCOC(=O)CC(C(C)=O)C(=O)OC
InChIInChI=1S/C9H14O5/c1-4-14-8(11)5-7(6(2)10)9(12)13-3/h7H,4-5H2,1-3H3
InChIKeyJWQJMXOXVMQZGT-UHFFFAOYSA-N
XLogP0.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.32
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 4-O-ethyl 1-O-methyl 2-acetylbutanedioate?
The IUPAC name of 4-O-ethyl 1-O-methyl 2-acetylbutanedioate (CID 15013217) is 4-O-ethyl 1-O-methyl 2-acetylbutanedioate.
What is the SMILES notation for 4-O-ethyl 1-O-methyl 2-acetylbutanedioate?
The canonical SMILES for 4-O-ethyl 1-O-methyl 2-acetylbutanedioate is CCOC(=O)CC(C(C)=O)C(=O)OC.
What is the InChIKey of 4-O-ethyl 1-O-methyl 2-acetylbutanedioate?
The InChIKey is JWQJMXOXVMQZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-4-14-8(11)5-7(6(2)10)9(12)13-3/h7H,4-5H2,1-3H3.
What are the key properties of 4-O-ethyl 1-O-methyl 2-acetylbutanedioate?
4-O-ethyl 1-O-methyl 2-acetylbutanedioate has a molecular weight of 202.21 g/mol, XLogP of 0.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-methyl 2-acetylbutanedioate is sourced from PubChem (CID 15013217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).