ethyl 4-acetyl-3,5-dimethylideneoxane-4-carboxylate

C12H16O4 — CID 101472929

IUPACethyl 4-acetyl-3,5-dimethylideneoxane-4-carboxylate
SMILESC=C1COCC(=C)C1(C(C)=O)C(=O)OCC
InChIInChI=1S/C12H16O4/c1-5-16-11(14)12(10(4)13)8(2)6-15-7-9(12)3/h2-3,5-7H2,1,4H3
InChIKeyAKJCMMQOHRELIJ-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.27
Rot. Bonds3

About ethyl 4-acetyl-3,5-dimethylideneoxane-4-carboxylate

ethyl 4-acetyl-3,5-dimethylideneoxane-4-carboxylate (PubChem CID 101472929) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl 4-acetyl-3,5-dimethylideneoxane-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-3,5-dimethylideneoxane-4-carboxylate
PubChem CID101472929
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Nameethyl 4-acetyl-3,5-dimethylideneoxane-4-carboxylate
SMILESC=C1COCC(=C)C1(C(C)=O)C(=O)OCC
InChIInChI=1S/C12H16O4/c1-5-16-11(14)12(10(4)13)8(2)6-15-7-9(12)3/h2-3,5-7H2,1,4H3
InChIKeyAKJCMMQOHRELIJ-UHFFFAOYSA-N
XLogP1.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl 2-ethenyl-5-methylideneoxane-4,4-dicarboxylate
CID 44517914
Diethyl 2-methyl-4-methylideneoxolane-3,3-dicarboxylate
CID 134981048
diethyl (2S)-2-methyl-4-methylideneoxolane-3,3-dicarboxylate
CID 15442038
Dimethyl 3-methylideneoxane-4,4-dicarboxylate
CID 44518910
Dimethyl 2-methyl-5-methylideneoxane-4,4-dicarboxylate
CID 44518911
(3S)-3-acetyl-3-methyl-4-methylideneoxolan-2-one
CID 45085984
(3R)-3-acetyl-3-methyl-4-methylideneoxolan-2-one
CID 45085985
3-Acetyl-3-methyl-4-methylideneoxolan-2-one
CID 71436114
diethyl (2R)-2-methyl-4-methylideneoxolane-3,3-dicarboxylate
CID 101714555
4-O-ethyl 1-O-methyl 2-acetyl-2-methyl-3-methylidenebutanedioate
CID 177401151

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-3,5-dimethylideneoxane-4-carboxylate?
The IUPAC name of ethyl 4-acetyl-3,5-dimethylideneoxane-4-carboxylate (CID 101472929) is ethyl 4-acetyl-3,5-dimethylideneoxane-4-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-3,5-dimethylideneoxane-4-carboxylate?
The canonical SMILES for ethyl 4-acetyl-3,5-dimethylideneoxane-4-carboxylate is C=C1COCC(=C)C1(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 4-acetyl-3,5-dimethylideneoxane-4-carboxylate?
The InChIKey is AKJCMMQOHRELIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-5-16-11(14)12(10(4)13)8(2)6-15-7-9(12)3/h2-3,5-7H2,1,4H3.
What are the key properties of ethyl 4-acetyl-3,5-dimethylideneoxane-4-carboxylate?
ethyl 4-acetyl-3,5-dimethylideneoxane-4-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-3,5-dimethylideneoxane-4-carboxylate is sourced from PubChem (CID 101472929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).