2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxo-3-phenylpropanoic acid

C16H18O5 — CID 70384716

IUPAC2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxo-3-phenylpropanoic acid
SMILESO=C(O)C(C(=O)c1ccccc1)C1CCC2(C1)OCCO2
InChIInChI=1S/C16H18O5/c17-14(11-4-2-1-3-5-11)13(15(18)19)12-6-7-16(10-12)20-8-9-21-16/h1-5,12-13H,6-10H2,(H,18,19)
InChIKeyKGKTTZGPGMLTKI-UHFFFAOYSA-N
MW290.31 g/mol
LogP2.11
Rot. Bonds4

About 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxo-3-phenylpropanoic acid

2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxo-3-phenylpropanoic acid (PubChem CID 70384716) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxo-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxo-3-phenylpropanoic acid
PubChem CID70384716
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Name2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxo-3-phenylpropanoic acid
SMILESO=C(O)C(C(=O)c1ccccc1)C1CCC2(C1)OCCO2
InChIInChI=1S/C16H18O5/c17-14(11-4-2-1-3-5-11)13(15(18)19)12-6-7-16(10-12)20-8-9-21-16/h1-5,12-13H,6-10H2,(H,18,19)
InChIKeyKGKTTZGPGMLTKI-UHFFFAOYSA-N
XLogP2.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-cyclopentyl-3-oxo-3-phenylpropanoic acid
CID 174799211
[(S)-[(7R,8R)-8-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl]-phenylmethyl] benzoate
CID 10499256
(2R)-2-[(7S)-1,4-dioxaspiro[4.5]decan-7-yl]propanoic acid
CID 131191391
(7S,8R)-8-anilino-1,4-dioxaspiro[4.5]decane-7-carboxylic acid
CID 68744279
(2R)-2-(1,4-dioxaspiro[4.5]decan-7-yl)-2-phenylethanol;(2R)-2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-phenylethanol
CID 162080146
2-(2,6-dioxaspiro[4.5]decan-9-yl)-1-phenylpropan-1-one
CID 104844951
(7S)-7-methyl-8-[(1S)-1-phenylethyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 102337608
1,4-dioxa-8-azaspiro[4.5]decan-8-yl benzoate
CID 126455167
3-oxo-2-(oxolan-2-yl)-N,3-diphenylpropanamide
CID 102477862
3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]-2-methylpropanoic acid
CID 65066992
7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
CID 86729363
N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-hydroxybenzamide
CID 47249822

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxo-3-phenylpropanoic acid?
The IUPAC name of 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxo-3-phenylpropanoic acid (CID 70384716) is 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxo-3-phenylpropanoic acid.
What is the SMILES notation for 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxo-3-phenylpropanoic acid?
The canonical SMILES for 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxo-3-phenylpropanoic acid is O=C(O)C(C(=O)c1ccccc1)C1CCC2(C1)OCCO2.
What is the InChIKey of 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxo-3-phenylpropanoic acid?
The InChIKey is KGKTTZGPGMLTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c17-14(11-4-2-1-3-5-11)13(15(18)19)12-6-7-16(10-12)20-8-9-21-16/h1-5,12-13H,6-10H2,(H,18,19).
What are the key properties of 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxo-3-phenylpropanoic acid?
2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxo-3-phenylpropanoic acid has a molecular weight of 290.31 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxo-3-phenylpropanoic acid is sourced from PubChem (CID 70384716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).