ethyl 2-acetylspiro[3.4]octane-2-carboxylate

C13H20O3 — CID 79560430

IUPACethyl 2-acetylspiro[3.4]octane-2-carboxylate
SMILESCCOC(=O)C1(C(C)=O)CC2(CCCC2)C1
InChIInChI=1S/C13H20O3/c1-3-16-11(15)13(10(2)14)8-12(9-13)6-4-5-7-12/h3-9H2,1-2H3
InChIKeyDWSIZMMKPLCKQF-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.48
Rot. Bonds3

About ethyl 2-acetylspiro[3.4]octane-2-carboxylate

ethyl 2-acetylspiro[3.4]octane-2-carboxylate (PubChem CID 79560430) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl 2-acetylspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetylspiro[3.4]octane-2-carboxylate
PubChem CID79560430
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethyl 2-acetylspiro[3.4]octane-2-carboxylate
SMILESCCOC(=O)C1(C(C)=O)CC2(CCCC2)C1
InChIInChI=1S/C13H20O3/c1-3-16-11(15)13(10(2)14)8-12(9-13)6-4-5-7-12/h3-9H2,1-2H3
InChIKeyDWSIZMMKPLCKQF-UHFFFAOYSA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-acetylpiperidine-4-carboxylate
CID 79001872
ethyl 4-acetylpiperidine-4-carboxylate;hydrobromide
CID 141202253
methyl 5-acetylspiro[2.3]hexane-5-carboxylate
CID 79560182
ethyl 4-acetyl-1-ethylpiperidine-4-carboxylate
CID 141202232
ethyl 1-carbonochloridoylcyclohexane-1-carboxylate
CID 23208979
diethyl (6R)-1,7-dioxaspiro[5.5]undecane-4,4-dicarboxylate
CID 134998609
ethane;ethyl 1-methylcyclohexane-1-carboxylate;methane
CID 142438427
ethyl 1-carbonobromidoylcyclobutane-1-carboxylate
CID 20826021
ethyl 1-carbonochloridoylcyclobutane-1-carboxylate
CID 19096810
ethyl 1-fluorocyclopentane-1-carboxylate
CID 14460277
ethyl 1-acetyl-3-propan-2-ylcyclobutane-1-carboxylate
CID 79560591
ethyl 1-carbamothioylcyclopropane-1-carboxylate
CID 155971303

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetylspiro[3.4]octane-2-carboxylate?
The IUPAC name of ethyl 2-acetylspiro[3.4]octane-2-carboxylate (CID 79560430) is ethyl 2-acetylspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for ethyl 2-acetylspiro[3.4]octane-2-carboxylate?
The canonical SMILES for ethyl 2-acetylspiro[3.4]octane-2-carboxylate is CCOC(=O)C1(C(C)=O)CC2(CCCC2)C1.
What is the InChIKey of ethyl 2-acetylspiro[3.4]octane-2-carboxylate?
The InChIKey is DWSIZMMKPLCKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-3-16-11(15)13(10(2)14)8-12(9-13)6-4-5-7-12/h3-9H2,1-2H3.
What are the key properties of ethyl 2-acetylspiro[3.4]octane-2-carboxylate?
ethyl 2-acetylspiro[3.4]octane-2-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetylspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 79560430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).