[5-(3-methylbutan-2-yl)-4-oxopyran-3-yl]oxidanium

C10H15O3+ — CID 147940226

IUPAC[5-(3-methylbutan-2-yl)-4-oxopyran-3-yl]oxidanium
SMILESCC(C)C(C)c1cocc([OH2+])c1=O
InChIInChI=1S/C10H14O3/c1-6(2)7(3)8-4-13-5-9(11)10(8)12/h4-7,11H,1-3H3/p+1
InChIKeyILPFIHJCCWGEGZ-UHFFFAOYSA-O
MW183.23 g/mol
LogP1.84
Rot. Bonds2

About [5-(3-methylbutan-2-yl)-4-oxopyran-3-yl]oxidanium

[5-(3-methylbutan-2-yl)-4-oxopyran-3-yl]oxidanium (PubChem CID 147940226) has the molecular formula C10H15O3+ and a molecular weight of 183.23 g/mol. Its IUPAC name is [5-(3-methylbutan-2-yl)-4-oxopyran-3-yl]oxidanium.

Molecular Properties

Compound Name[5-(3-methylbutan-2-yl)-4-oxopyran-3-yl]oxidanium
PubChem CID147940226
Molecular FormulaC10H15O3+
Molecular Weight183.23 g/mol
Exact Mass183.10
IUPAC Name[5-(3-methylbutan-2-yl)-4-oxopyran-3-yl]oxidanium
SMILESCC(C)C(C)c1cocc([OH2+])c1=O
InChIInChI=1S/C10H14O3/c1-6(2)7(3)8-4-13-5-9(11)10(8)12/h4-7,11H,1-3H3/p+1
InChIKeyILPFIHJCCWGEGZ-UHFFFAOYSA-O
XLogP1.84
TPSA53.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.84
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 [5-(3-methylbutan-2-yl)-4-oxopyran-3-yl]oxidanium?
The IUPAC name of [5-(3-methylbutan-2-yl)-4-oxopyran-3-yl]oxidanium (CID 147940226) is [5-(3-methylbutan-2-yl)-4-oxopyran-3-yl]oxidanium.
What is the SMILES notation for [5-(3-methylbutan-2-yl)-4-oxopyran-3-yl]oxidanium?
The canonical SMILES for [5-(3-methylbutan-2-yl)-4-oxopyran-3-yl]oxidanium is CC(C)C(C)c1cocc([OH2+])c1=O.
What is the InChIKey of [5-(3-methylbutan-2-yl)-4-oxopyran-3-yl]oxidanium?
The InChIKey is ILPFIHJCCWGEGZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H14O3/c1-6(2)7(3)8-4-13-5-9(11)10(8)12/h4-7,11H,1-3H3/p+1.
What are the key properties of [5-(3-methylbutan-2-yl)-4-oxopyran-3-yl]oxidanium?
[5-(3-methylbutan-2-yl)-4-oxopyran-3-yl]oxidanium has a molecular weight of 183.23 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methylbutan-2-yl)-4-oxopyran-3-yl]oxidanium is sourced from PubChem (CID 147940226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).