2-hydroxy-2-methylcyclooctane-1,4-dione

C9H14O3 — CID 90777328

IUPAC2-hydroxy-2-methylcyclooctane-1,4-dione
SMILESCC1(O)CC(=O)CCCCC1=O
InChIInChI=1S/C9H14O3/c1-9(12)6-7(10)4-2-3-5-8(9)11/h12H,2-6H2,1H3
InChIKeyIJRIAEPGPFVIAT-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.84
Rot. Bonds

About 2-hydroxy-2-methylcyclooctane-1,4-dione

2-hydroxy-2-methylcyclooctane-1,4-dione (PubChem CID 90777328) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-hydroxy-2-methylcyclooctane-1,4-dione.

Molecular Properties

Compound Name2-hydroxy-2-methylcyclooctane-1,4-dione
PubChem CID90777328
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2-hydroxy-2-methylcyclooctane-1,4-dione
SMILESCC1(O)CC(=O)CCCCC1=O
InChIInChI=1S/C9H14O3/c1-9(12)6-7(10)4-2-3-5-8(9)11/h12H,2-6H2,1H3
InChIKeyIJRIAEPGPFVIAT-UHFFFAOYSA-N
XLogP0.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methylcyclooctane-1,4-dione?
The IUPAC name of 2-hydroxy-2-methylcyclooctane-1,4-dione (CID 90777328) is 2-hydroxy-2-methylcyclooctane-1,4-dione.
What is the SMILES notation for 2-hydroxy-2-methylcyclooctane-1,4-dione?
The canonical SMILES for 2-hydroxy-2-methylcyclooctane-1,4-dione is CC1(O)CC(=O)CCCCC1=O.
What is the InChIKey of 2-hydroxy-2-methylcyclooctane-1,4-dione?
The InChIKey is IJRIAEPGPFVIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-9(12)6-7(10)4-2-3-5-8(9)11/h12H,2-6H2,1H3.
What are the key properties of 2-hydroxy-2-methylcyclooctane-1,4-dione?
2-hydroxy-2-methylcyclooctane-1,4-dione has a molecular weight of 170.21 g/mol, XLogP of 0.84, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methylcyclooctane-1,4-dione is sourced from PubChem (CID 90777328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).