4-hydroxy-3-(1-phenylpropyl)-1-oxaspiro[5.5]undec-3-en-2-one

C19H24O3 — CID 54690999

IUPAC4-hydroxy-3-(1-phenylpropyl)-1-oxaspiro[5.5]undec-3-en-2-one
SMILESCCC(C1=C(O)CC2(CCCCC2)OC1=O)c1ccccc1
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/h3,5-6,9-10,15,20H,2,4,7-8,11-13H2,1H3
InChIKeyJBTNDUZMZKMHSX-UHFFFAOYSA-N
MW300.40 g/mol
LogP4.64
Rot. Bonds3

About 4-hydroxy-3-(1-phenylpropyl)-1-oxaspiro[5.5]undec-3-en-2-one

4-hydroxy-3-(1-phenylpropyl)-1-oxaspiro[5.5]undec-3-en-2-one (PubChem CID 54690999) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is 4-hydroxy-3-(1-phenylpropyl)-1-oxaspiro[5.5]undec-3-en-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(1-phenylpropyl)-1-oxaspiro[5.5]undec-3-en-2-one
PubChem CID54690999
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name4-hydroxy-3-(1-phenylpropyl)-1-oxaspiro[5.5]undec-3-en-2-one
SMILESCCC(C1=C(O)CC2(CCCCC2)OC1=O)c1ccccc1
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/h3,5-6,9-10,15,20H,2,4,7-8,11-13H2,1H3
InChIKeyJBTNDUZMZKMHSX-UHFFFAOYSA-N
XLogP4.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(1-phenylpropyl)-1-oxaspiro[5.5]undec-3-en-2-one?
The IUPAC name of 4-hydroxy-3-(1-phenylpropyl)-1-oxaspiro[5.5]undec-3-en-2-one (CID 54690999) is 4-hydroxy-3-(1-phenylpropyl)-1-oxaspiro[5.5]undec-3-en-2-one.
What is the SMILES notation for 4-hydroxy-3-(1-phenylpropyl)-1-oxaspiro[5.5]undec-3-en-2-one?
The canonical SMILES for 4-hydroxy-3-(1-phenylpropyl)-1-oxaspiro[5.5]undec-3-en-2-one is CCC(C1=C(O)CC2(CCCCC2)OC1=O)c1ccccc1.
What is the InChIKey of 4-hydroxy-3-(1-phenylpropyl)-1-oxaspiro[5.5]undec-3-en-2-one?
The InChIKey is JBTNDUZMZKMHSX-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/h3,5-6,9-10,15,20H,2,4,7-8,11-13H2,1H3.
What are the key properties of 4-hydroxy-3-(1-phenylpropyl)-1-oxaspiro[5.5]undec-3-en-2-one?
4-hydroxy-3-(1-phenylpropyl)-1-oxaspiro[5.5]undec-3-en-2-one has a molecular weight of 300.40 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(1-phenylpropyl)-1-oxaspiro[5.5]undec-3-en-2-one is sourced from PubChem (CID 54690999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).