1-O-ethyl 5-O-methyl 2-acetyl-2-methylpentanedioate

C11H18O5 — CID 575226

IUPAC1-O-ethyl 5-O-methyl 2-acetyl-2-methylpentanedioate
SMILESCCOC(=O)C(C)(CCC(=O)OC)C(C)=O
InChIInChI=1S/C11H18O5/c1-5-16-10(14)11(3,8(2)12)7-6-9(13)15-4/h5-7H2,1-4H3
InChIKeyFAOLYWCHYSJDOY-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.10
Rot. Bonds6

About 1-O-ethyl 5-O-methyl 2-acetyl-2-methylpentanedioate

1-O-ethyl 5-O-methyl 2-acetyl-2-methylpentanedioate (PubChem CID 575226) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl 2-acetyl-2-methylpentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl 2-acetyl-2-methylpentanedioate
PubChem CID575226
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name1-O-ethyl 5-O-methyl 2-acetyl-2-methylpentanedioate
SMILESCCOC(=O)C(C)(CCC(=O)OC)C(C)=O
InChIInChI=1S/C11H18O5/c1-5-16-10(14)11(3,8(2)12)7-6-9(13)15-4/h5-7H2,1-4H3
InChIKeyFAOLYWCHYSJDOY-UHFFFAOYSA-N
XLogP1.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.10
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 2-acetyl-2-methylpentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl 2-acetyl-2-methylpentanedioate (CID 575226) is 1-O-ethyl 5-O-methyl 2-acetyl-2-methylpentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl 2-acetyl-2-methylpentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl 2-acetyl-2-methylpentanedioate is CCOC(=O)C(C)(CCC(=O)OC)C(C)=O.
What is the InChIKey of 1-O-ethyl 5-O-methyl 2-acetyl-2-methylpentanedioate?
The InChIKey is FAOLYWCHYSJDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-5-16-10(14)11(3,8(2)12)7-6-9(13)15-4/h5-7H2,1-4H3.
What are the key properties of 1-O-ethyl 5-O-methyl 2-acetyl-2-methylpentanedioate?
1-O-ethyl 5-O-methyl 2-acetyl-2-methylpentanedioate has a molecular weight of 230.26 g/mol, XLogP of 1.10, 6 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 2-acetyl-2-methylpentanedioate is sourced from PubChem (CID 575226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).