3-(1-phenylpropyl)-1-oxaspiro[5.5]undecane-2,4-dione

C19H24O3 — CID 91929472

IUPAC3-(1-phenylpropyl)-1-oxaspiro[5.5]undecane-2,4-dione
SMILESCCC(c1ccccc1)C1C(=O)CC2(CCCCC2)OC1=O
InChIInChI=1S/C19H24O3/c1-2-15(14-9-5-3-6-10-14)17-16(20)13-19(22-18(17)21)11-7-4-8-12-19/h3,5-6,9-10,15,17H,2,4,7-8,11-13H2,1H3
InChIKeyANGOAHHESHXEMR-UHFFFAOYSA-N
MW300.40 g/mol
LogP4.02
Rot. Bonds3

About 3-(1-phenylpropyl)-1-oxaspiro[5.5]undecane-2,4-dione

3-(1-phenylpropyl)-1-oxaspiro[5.5]undecane-2,4-dione (PubChem CID 91929472) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is 3-(1-phenylpropyl)-1-oxaspiro[5.5]undecane-2,4-dione.

Molecular Properties

Compound Name3-(1-phenylpropyl)-1-oxaspiro[5.5]undecane-2,4-dione
PubChem CID91929472
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name3-(1-phenylpropyl)-1-oxaspiro[5.5]undecane-2,4-dione
SMILESCCC(c1ccccc1)C1C(=O)CC2(CCCCC2)OC1=O
InChIInChI=1S/C19H24O3/c1-2-15(14-9-5-3-6-10-14)17-16(20)13-19(22-18(17)21)11-7-4-8-12-19/h3,5-6,9-10,15,17H,2,4,7-8,11-13H2,1H3
InChIKeyANGOAHHESHXEMR-UHFFFAOYSA-N
XLogP4.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 54.02
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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Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylpropyl)-1-oxaspiro[5.5]undecane-2,4-dione?
The IUPAC name of 3-(1-phenylpropyl)-1-oxaspiro[5.5]undecane-2,4-dione (CID 91929472) is 3-(1-phenylpropyl)-1-oxaspiro[5.5]undecane-2,4-dione.
What is the SMILES notation for 3-(1-phenylpropyl)-1-oxaspiro[5.5]undecane-2,4-dione?
The canonical SMILES for 3-(1-phenylpropyl)-1-oxaspiro[5.5]undecane-2,4-dione is CCC(c1ccccc1)C1C(=O)CC2(CCCCC2)OC1=O.
What is the InChIKey of 3-(1-phenylpropyl)-1-oxaspiro[5.5]undecane-2,4-dione?
The InChIKey is ANGOAHHESHXEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O3/c1-2-15(14-9-5-3-6-10-14)17-16(20)13-19(22-18(17)21)11-7-4-8-12-19/h3,5-6,9-10,15,17H,2,4,7-8,11-13H2,1H3.
What are the key properties of 3-(1-phenylpropyl)-1-oxaspiro[5.5]undecane-2,4-dione?
3-(1-phenylpropyl)-1-oxaspiro[5.5]undecane-2,4-dione has a molecular weight of 300.40 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylpropyl)-1-oxaspiro[5.5]undecane-2,4-dione is sourced from PubChem (CID 91929472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).