4-hydroxy-3-(1-phenylpropyl)-1-oxaspiro[5.5]undec-3-ene-2,9-dione

C19H22O4 — CID 54691111

IUPAC4-hydroxy-3-(1-phenylpropyl)-1-oxaspiro[5.5]undec-3-ene-2,9-dione
SMILESCCC(C1=C(O)CC2(CCC(=O)CC2)OC1=O)c1ccccc1
InChIInChI=1S/C19H22O4/c1-2-15(13-6-4-3-5-7-13)17-16(21)12-19(23-18(17)22)10-8-14(20)9-11-19/h3-7,15,21H,2,8-12H2,1H3
InChIKeyZIKPPEDZEZAZPF-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.82
Rot. Bonds3

About 4-hydroxy-3-(1-phenylpropyl)-1-oxaspiro[5.5]undec-3-ene-2,9-dione

4-hydroxy-3-(1-phenylpropyl)-1-oxaspiro[5.5]undec-3-ene-2,9-dione (PubChem CID 54691111) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 4-hydroxy-3-(1-phenylpropyl)-1-oxaspiro[5.5]undec-3-ene-2,9-dione.

Molecular Properties

Compound Name4-hydroxy-3-(1-phenylpropyl)-1-oxaspiro[5.5]undec-3-ene-2,9-dione
PubChem CID54691111
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name4-hydroxy-3-(1-phenylpropyl)-1-oxaspiro[5.5]undec-3-ene-2,9-dione
SMILESCCC(C1=C(O)CC2(CCC(=O)CC2)OC1=O)c1ccccc1
InChIInChI=1S/C19H22O4/c1-2-15(13-6-4-3-5-7-13)17-16(21)12-19(23-18(17)22)10-8-14(20)9-11-19/h3-7,15,21H,2,8-12H2,1H3
InChIKeyZIKPPEDZEZAZPF-UHFFFAOYSA-N
XLogP3.82
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(1-phenylpropyl)-1-oxaspiro[5.5]undec-3-ene-2,9-dione?
The IUPAC name of 4-hydroxy-3-(1-phenylpropyl)-1-oxaspiro[5.5]undec-3-ene-2,9-dione (CID 54691111) is 4-hydroxy-3-(1-phenylpropyl)-1-oxaspiro[5.5]undec-3-ene-2,9-dione.
What is the SMILES notation for 4-hydroxy-3-(1-phenylpropyl)-1-oxaspiro[5.5]undec-3-ene-2,9-dione?
The canonical SMILES for 4-hydroxy-3-(1-phenylpropyl)-1-oxaspiro[5.5]undec-3-ene-2,9-dione is CCC(C1=C(O)CC2(CCC(=O)CC2)OC1=O)c1ccccc1.
What is the InChIKey of 4-hydroxy-3-(1-phenylpropyl)-1-oxaspiro[5.5]undec-3-ene-2,9-dione?
The InChIKey is ZIKPPEDZEZAZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-2-15(13-6-4-3-5-7-13)17-16(21)12-19(23-18(17)22)10-8-14(20)9-11-19/h3-7,15,21H,2,8-12H2,1H3.
What are the key properties of 4-hydroxy-3-(1-phenylpropyl)-1-oxaspiro[5.5]undec-3-ene-2,9-dione?
4-hydroxy-3-(1-phenylpropyl)-1-oxaspiro[5.5]undec-3-ene-2,9-dione has a molecular weight of 314.38 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(1-phenylpropyl)-1-oxaspiro[5.5]undec-3-ene-2,9-dione is sourced from PubChem (CID 54691111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).