2-methoxy-1-(1-oxaspiro[5.5]undecan-4-yl)ethanone

C13H22O3 — CID 79913370

IUPAC2-methoxy-1-(1-oxaspiro[5.5]undecan-4-yl)ethanone
SMILESCOCC(=O)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C13H22O3/c1-15-10-12(14)11-5-8-16-13(9-11)6-3-2-4-7-13/h11H,2-10H2,1H3
InChIKeyOBTUCEKVQLPUBP-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.33
Rot. Bonds3

About 2-methoxy-1-(1-oxaspiro[5.5]undecan-4-yl)ethanone

2-methoxy-1-(1-oxaspiro[5.5]undecan-4-yl)ethanone (PubChem CID 79913370) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-methoxy-1-(1-oxaspiro[5.5]undecan-4-yl)ethanone.

Molecular Properties

Compound Name2-methoxy-1-(1-oxaspiro[5.5]undecan-4-yl)ethanone
PubChem CID79913370
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name2-methoxy-1-(1-oxaspiro[5.5]undecan-4-yl)ethanone
SMILESCOCC(=O)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C13H22O3/c1-15-10-12(14)11-5-8-16-13(9-11)6-3-2-4-7-13/h11H,2-10H2,1H3
InChIKeyOBTUCEKVQLPUBP-UHFFFAOYSA-N
XLogP2.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-(1-oxaspiro[5.5]undecan-4-yl)ethanone?
The IUPAC name of 2-methoxy-1-(1-oxaspiro[5.5]undecan-4-yl)ethanone (CID 79913370) is 2-methoxy-1-(1-oxaspiro[5.5]undecan-4-yl)ethanone.
What is the SMILES notation for 2-methoxy-1-(1-oxaspiro[5.5]undecan-4-yl)ethanone?
The canonical SMILES for 2-methoxy-1-(1-oxaspiro[5.5]undecan-4-yl)ethanone is COCC(=O)C1CCOC2(CCCCC2)C1.
What is the InChIKey of 2-methoxy-1-(1-oxaspiro[5.5]undecan-4-yl)ethanone?
The InChIKey is OBTUCEKVQLPUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-15-10-12(14)11-5-8-16-13(9-11)6-3-2-4-7-13/h11H,2-10H2,1H3.
What are the key properties of 2-methoxy-1-(1-oxaspiro[5.5]undecan-4-yl)ethanone?
2-methoxy-1-(1-oxaspiro[5.5]undecan-4-yl)ethanone has a molecular weight of 226.32 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-(1-oxaspiro[5.5]undecan-4-yl)ethanone is sourced from PubChem (CID 79913370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).