(4-oxo-5-propan-2-ylpyran-3-yl)oxidanium

C8H11O3+ — CID 148767648

IUPAC(4-oxo-5-propan-2-ylpyran-3-yl)oxidanium
SMILESCC(C)c1cocc([OH2+])c1=O
InChIInChI=1S/C8H10O3/c1-5(2)6-3-11-4-7(9)8(6)10/h3-5,9H,1-2H3/p+1
InChIKeyOHTXMQOQQLJWLQ-UHFFFAOYSA-O
MW155.17 g/mol
LogP1.20
Rot. Bonds1

About (4-oxo-5-propan-2-ylpyran-3-yl)oxidanium

(4-oxo-5-propan-2-ylpyran-3-yl)oxidanium (PubChem CID 148767648) has the molecular formula C8H11O3+ and a molecular weight of 155.17 g/mol. Its IUPAC name is (4-oxo-5-propan-2-ylpyran-3-yl)oxidanium.

Molecular Properties

Compound Name(4-oxo-5-propan-2-ylpyran-3-yl)oxidanium
PubChem CID148767648
Molecular FormulaC8H11O3+
Molecular Weight155.17 g/mol
Exact Mass155.07
IUPAC Name(4-oxo-5-propan-2-ylpyran-3-yl)oxidanium
SMILESCC(C)c1cocc([OH2+])c1=O
InChIInChI=1S/C8H10O3/c1-5(2)6-3-11-4-7(9)8(6)10/h3-5,9H,1-2H3/p+1
InChIKeyOHTXMQOQQLJWLQ-UHFFFAOYSA-O
XLogP1.20
TPSA53.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.17
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-5-propan-2-ylpyran-3-yl)oxidanium?
The IUPAC name of (4-oxo-5-propan-2-ylpyran-3-yl)oxidanium (CID 148767648) is (4-oxo-5-propan-2-ylpyran-3-yl)oxidanium.
What is the SMILES notation for (4-oxo-5-propan-2-ylpyran-3-yl)oxidanium?
The canonical SMILES for (4-oxo-5-propan-2-ylpyran-3-yl)oxidanium is CC(C)c1cocc([OH2+])c1=O.
What is the InChIKey of (4-oxo-5-propan-2-ylpyran-3-yl)oxidanium?
The InChIKey is OHTXMQOQQLJWLQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H10O3/c1-5(2)6-3-11-4-7(9)8(6)10/h3-5,9H,1-2H3/p+1.
What are the key properties of (4-oxo-5-propan-2-ylpyran-3-yl)oxidanium?
(4-oxo-5-propan-2-ylpyran-3-yl)oxidanium has a molecular weight of 155.17 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-5-propan-2-ylpyran-3-yl)oxidanium is sourced from PubChem (CID 148767648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).