(5,5-dimethyl-3-oxocyclohexen-1-yl)oxidanium

C8H13O2+ — CID 134864552

IUPAC(5,5-dimethyl-3-oxocyclohexen-1-yl)oxidanium
SMILESCC1(C)CC(=O)C=C([OH2+])C1
InChIInChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3,9H,4-5H2,1-2H3/p+1
InChIKeyPQZVNKWTNLBLHJ-UHFFFAOYSA-O
MW141.19 g/mol
LogP0.98
Rot. Bonds

About (5,5-dimethyl-3-oxocyclohexen-1-yl)oxidanium

(5,5-dimethyl-3-oxocyclohexen-1-yl)oxidanium (PubChem CID 134864552) has the molecular formula C8H13O2+ and a molecular weight of 141.19 g/mol. Its IUPAC name is (5,5-dimethyl-3-oxocyclohexen-1-yl)oxidanium.

Molecular Properties

Compound Name(5,5-dimethyl-3-oxocyclohexen-1-yl)oxidanium
PubChem CID134864552
Molecular FormulaC8H13O2+
Molecular Weight141.19 g/mol
Exact Mass141.09
IUPAC Name(5,5-dimethyl-3-oxocyclohexen-1-yl)oxidanium
SMILESCC1(C)CC(=O)C=C([OH2+])C1
InChIInChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3,9H,4-5H2,1-2H3/p+1
InChIKeyPQZVNKWTNLBLHJ-UHFFFAOYSA-O
XLogP0.98
TPSA39.97 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.19
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (5,5-dimethyl-3-oxocyclohexen-1-yl)oxidanium?
The IUPAC name of (5,5-dimethyl-3-oxocyclohexen-1-yl)oxidanium (CID 134864552) is (5,5-dimethyl-3-oxocyclohexen-1-yl)oxidanium.
What is the SMILES notation for (5,5-dimethyl-3-oxocyclohexen-1-yl)oxidanium?
The canonical SMILES for (5,5-dimethyl-3-oxocyclohexen-1-yl)oxidanium is CC1(C)CC(=O)C=C([OH2+])C1.
What is the InChIKey of (5,5-dimethyl-3-oxocyclohexen-1-yl)oxidanium?
The InChIKey is PQZVNKWTNLBLHJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3,9H,4-5H2,1-2H3/p+1.
What are the key properties of (5,5-dimethyl-3-oxocyclohexen-1-yl)oxidanium?
(5,5-dimethyl-3-oxocyclohexen-1-yl)oxidanium has a molecular weight of 141.19 g/mol, XLogP of 0.98, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-3-oxocyclohexen-1-yl)oxidanium is sourced from PubChem (CID 134864552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).