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

C11H18O3 — CID 15564975

IUPACethyl 2-methyl-1-oxaspiro[2.5]octane-2-carboxylate
SMILESCCOC(=O)C1(C)OC12CCCCC2
InChIInChI=1S/C11H18O3/c1-3-13-9(12)10(2)11(14-10)7-5-4-6-8-11/h3-8H2,1-2H3
InChIKeyDTSQPPVGQIJERI-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.04
Rot. Bonds2

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

ethyl 2-methyl-1-oxaspiro[2.5]octane-2-carboxylate (PubChem CID 15564975) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl 2-methyl-1-oxaspiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-1-oxaspiro[2.5]octane-2-carboxylate
PubChem CID15564975
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl 2-methyl-1-oxaspiro[2.5]octane-2-carboxylate
SMILESCCOC(=O)C1(C)OC12CCCCC2
InChIInChI=1S/C11H18O3/c1-3-13-9(12)10(2)11(14-10)7-5-4-6-8-11/h3-8H2,1-2H3
InChIKeyDTSQPPVGQIJERI-UHFFFAOYSA-N
XLogP2.04
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 ≤ 52.04
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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Related Compounds

Methyl Palmoxirate
CID 68593
Ethyl 1-oxaspiro[2.5]octane-2-carboxylate
CID 95588
Methyl 1-oxaspiro(2.5)octane-2-carboxylate
CID 304172
2-Decyl-oxirane-2-carboxylic acid methyl ester
CID 13706898
2-Dodecyl-oxirane-2-carboxylic acid methyl ester
CID 13706900
2-Tridecyl-oxirane-2-carboxylic acid methyl ester
CID 13706901
palmoxirate sodium anhydrous
CID 23672105
1-Oxaspiro(2.5)octane-2-carboxylic acid, 5,5,7-trimethyl-, ethyl ester
CID 108423
(R)-(+)2-Tetradecyl-oxirane-2-carboxylic acid methyl ester
CID 11044740
2-Undecyl-oxirane-2-carboxylic acid methyl ester
CID 13706899
Methyl 2-hexadecyloxirane-2-carboxylate
CID 13706902
Butyl 2-tetradecyloxirane-2-carboxylate
CID 13706911

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-1-oxaspiro[2.5]octane-2-carboxylate?
The IUPAC name of ethyl 2-methyl-1-oxaspiro[2.5]octane-2-carboxylate (CID 15564975) is ethyl 2-methyl-1-oxaspiro[2.5]octane-2-carboxylate.
What is the SMILES notation for ethyl 2-methyl-1-oxaspiro[2.5]octane-2-carboxylate?
The canonical SMILES for ethyl 2-methyl-1-oxaspiro[2.5]octane-2-carboxylate is CCOC(=O)C1(C)OC12CCCCC2.
What is the InChIKey of ethyl 2-methyl-1-oxaspiro[2.5]octane-2-carboxylate?
The InChIKey is DTSQPPVGQIJERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-13-9(12)10(2)11(14-10)7-5-4-6-8-11/h3-8H2,1-2H3.
What are the key properties of ethyl 2-methyl-1-oxaspiro[2.5]octane-2-carboxylate?
ethyl 2-methyl-1-oxaspiro[2.5]octane-2-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-1-oxaspiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 15564975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).