ethyl 6-methyl-1-oxaspiro[2.5]octane-2-carboxylate

C11H18O3 — CID 10856446

IUPACethyl 6-methyl-1-oxaspiro[2.5]octane-2-carboxylate
SMILESCCOC(=O)C1OC12CCC(C)CC2
InChIInChI=1S/C11H18O3/c1-3-13-10(12)9-11(14-9)6-4-8(2)5-7-11/h8-9H,3-7H2,1-2H3
InChIKeyKAJXXKIXJKJMEG-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.90
Rot. Bonds2

About ethyl 6-methyl-1-oxaspiro[2.5]octane-2-carboxylate

ethyl 6-methyl-1-oxaspiro[2.5]octane-2-carboxylate (PubChem CID 10856446) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl 6-methyl-1-oxaspiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-1-oxaspiro[2.5]octane-2-carboxylate
PubChem CID10856446
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl 6-methyl-1-oxaspiro[2.5]octane-2-carboxylate
SMILESCCOC(=O)C1OC12CCC(C)CC2
InChIInChI=1S/C11H18O3/c1-3-13-10(12)9-11(14-9)6-4-8(2)5-7-11/h8-9H,3-7H2,1-2H3
InChIKeyKAJXXKIXJKJMEG-UHFFFAOYSA-N
XLogP1.90
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-1-oxaspiro[2.5]octane-2-carboxylate?
The IUPAC name of ethyl 6-methyl-1-oxaspiro[2.5]octane-2-carboxylate (CID 10856446) is ethyl 6-methyl-1-oxaspiro[2.5]octane-2-carboxylate.
What is the SMILES notation for ethyl 6-methyl-1-oxaspiro[2.5]octane-2-carboxylate?
The canonical SMILES for ethyl 6-methyl-1-oxaspiro[2.5]octane-2-carboxylate is CCOC(=O)C1OC12CCC(C)CC2.
What is the InChIKey of ethyl 6-methyl-1-oxaspiro[2.5]octane-2-carboxylate?
The InChIKey is KAJXXKIXJKJMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-13-10(12)9-11(14-9)6-4-8(2)5-7-11/h8-9H,3-7H2,1-2H3.
What are the key properties of ethyl 6-methyl-1-oxaspiro[2.5]octane-2-carboxylate?
ethyl 6-methyl-1-oxaspiro[2.5]octane-2-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-1-oxaspiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 10856446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).