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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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).