2-(4-methoxyphenyl)-1-oxaspiro[4.5]decan-4-one

C16H20O3 — CID 71394804

IUPAC2-(4-methoxyphenyl)-1-oxaspiro[4.5]decan-4-one
SMILESCOc1ccc(C2CC(=O)C3(CCCCC3)O2)cc1
InChIInChI=1S/C16H20O3/c1-18-13-7-5-12(6-8-13)14-11-15(17)16(19-14)9-3-2-4-10-16/h5-8,14H,2-4,9-11H2,1H3
InChIKeySNNVABFHEGYOFZ-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.43
Rot. Bonds2

About 2-(4-methoxyphenyl)-1-oxaspiro[4.5]decan-4-one

2-(4-methoxyphenyl)-1-oxaspiro[4.5]decan-4-one (PubChem CID 71394804) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-oxaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-oxaspiro[4.5]decan-4-one
PubChem CID71394804
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name2-(4-methoxyphenyl)-1-oxaspiro[4.5]decan-4-one
SMILESCOc1ccc(C2CC(=O)C3(CCCCC3)O2)cc1
InChIInChI=1S/C16H20O3/c1-18-13-7-5-12(6-8-13)14-11-15(17)16(19-14)9-3-2-4-10-16/h5-8,14H,2-4,9-11H2,1H3
InChIKeySNNVABFHEGYOFZ-UHFFFAOYSA-N
XLogP3.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-oxaspiro[4.5]decan-4-one?
The IUPAC name of 2-(4-methoxyphenyl)-1-oxaspiro[4.5]decan-4-one (CID 71394804) is 2-(4-methoxyphenyl)-1-oxaspiro[4.5]decan-4-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-oxaspiro[4.5]decan-4-one?
The canonical SMILES for 2-(4-methoxyphenyl)-1-oxaspiro[4.5]decan-4-one is COc1ccc(C2CC(=O)C3(CCCCC3)O2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-oxaspiro[4.5]decan-4-one?
The InChIKey is SNNVABFHEGYOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-18-13-7-5-12(6-8-13)14-11-15(17)16(19-14)9-3-2-4-10-16/h5-8,14H,2-4,9-11H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-1-oxaspiro[4.5]decan-4-one?
2-(4-methoxyphenyl)-1-oxaspiro[4.5]decan-4-one has a molecular weight of 260.33 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-oxaspiro[4.5]decan-4-one is sourced from PubChem (CID 71394804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).