4-O-ethyl 1-O-methyl 2-acetyl-2-methyl-3-methylidenebutanedioate

C11H16O5 — CID 177401151

IUPAC4-O-ethyl 1-O-methyl 2-acetyl-2-methyl-3-methylidenebutanedioate
SMILESC=C(C(=O)OCC)C(C)(C(C)=O)C(=O)OC
InChIInChI=1S/C11H16O5/c1-6-16-9(13)7(2)11(4,8(3)12)10(14)15-5/h2,6H2,1,3-5H3
InChIKeyXDZWRHQKVVONCZ-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.87
Rot. Bonds5

About 4-O-ethyl 1-O-methyl 2-acetyl-2-methyl-3-methylidenebutanedioate

4-O-ethyl 1-O-methyl 2-acetyl-2-methyl-3-methylidenebutanedioate (PubChem CID 177401151) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is 4-O-ethyl 1-O-methyl 2-acetyl-2-methyl-3-methylidenebutanedioate.

Molecular Properties

Compound Name4-O-ethyl 1-O-methyl 2-acetyl-2-methyl-3-methylidenebutanedioate
PubChem CID177401151
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name4-O-ethyl 1-O-methyl 2-acetyl-2-methyl-3-methylidenebutanedioate
SMILESC=C(C(=O)OCC)C(C)(C(C)=O)C(=O)OC
InChIInChI=1S/C11H16O5/c1-6-16-9(13)7(2)11(4,8(3)12)10(14)15-5/h2,6H2,1,3-5H3
InChIKeyXDZWRHQKVVONCZ-UHFFFAOYSA-N
XLogP0.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-methyl 2-acetyl-2-methyl-3-methylidenebutanedioate?
The IUPAC name of 4-O-ethyl 1-O-methyl 2-acetyl-2-methyl-3-methylidenebutanedioate (CID 177401151) is 4-O-ethyl 1-O-methyl 2-acetyl-2-methyl-3-methylidenebutanedioate.
What is the SMILES notation for 4-O-ethyl 1-O-methyl 2-acetyl-2-methyl-3-methylidenebutanedioate?
The canonical SMILES for 4-O-ethyl 1-O-methyl 2-acetyl-2-methyl-3-methylidenebutanedioate is C=C(C(=O)OCC)C(C)(C(C)=O)C(=O)OC.
What is the InChIKey of 4-O-ethyl 1-O-methyl 2-acetyl-2-methyl-3-methylidenebutanedioate?
The InChIKey is XDZWRHQKVVONCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-6-16-9(13)7(2)11(4,8(3)12)10(14)15-5/h2,6H2,1,3-5H3.
What are the key properties of 4-O-ethyl 1-O-methyl 2-acetyl-2-methyl-3-methylidenebutanedioate?
4-O-ethyl 1-O-methyl 2-acetyl-2-methyl-3-methylidenebutanedioate has a molecular weight of 228.24 g/mol, XLogP of 0.87, 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-acetyl-2-methyl-3-methylidenebutanedioate is sourced from PubChem (CID 177401151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).