4,4-dimethyl-5-[(3R)-1,2,4-trioxolan-3-yl]pentan-2-one

C9H16O4 — CID 639256

IUPAC4,4-dimethyl-5-[(3R)-1,2,4-trioxolan-3-yl]pentan-2-one
SMILESCC(=O)CC(C)(C)C[C@@H]1OCOO1
InChIInChI=1S/C9H16O4/c1-7(10)4-9(2,3)5-8-11-6-12-13-8/h8H,4-6H2,1-3H3/t8-/m1/s1
InChIKeyFOLIAKDPGORQFO-MRVPVSSYSA-N
MW188.22 g/mol
LogP1.64
Rot. Bonds4

About 4,4-dimethyl-5-[(3R)-1,2,4-trioxolan-3-yl]pentan-2-one

4,4-dimethyl-5-[(3R)-1,2,4-trioxolan-3-yl]pentan-2-one (PubChem CID 639256) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 4,4-dimethyl-5-[(3R)-1,2,4-trioxolan-3-yl]pentan-2-one.

Molecular Properties

Compound Name4,4-dimethyl-5-[(3R)-1,2,4-trioxolan-3-yl]pentan-2-one
PubChem CID639256
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name4,4-dimethyl-5-[(3R)-1,2,4-trioxolan-3-yl]pentan-2-one
SMILESCC(=O)CC(C)(C)C[C@@H]1OCOO1
InChIInChI=1S/C9H16O4/c1-7(10)4-9(2,3)5-8-11-6-12-13-8/h8H,4-6H2,1-3H3/t8-/m1/s1
InChIKeyFOLIAKDPGORQFO-MRVPVSSYSA-N
XLogP1.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-[(3R)-1,2,4-trioxolan-3-yl]pentan-2-one?
The IUPAC name of 4,4-dimethyl-5-[(3R)-1,2,4-trioxolan-3-yl]pentan-2-one (CID 639256) is 4,4-dimethyl-5-[(3R)-1,2,4-trioxolan-3-yl]pentan-2-one.
What is the SMILES notation for 4,4-dimethyl-5-[(3R)-1,2,4-trioxolan-3-yl]pentan-2-one?
The canonical SMILES for 4,4-dimethyl-5-[(3R)-1,2,4-trioxolan-3-yl]pentan-2-one is CC(=O)CC(C)(C)C[C@@H]1OCOO1.
What is the InChIKey of 4,4-dimethyl-5-[(3R)-1,2,4-trioxolan-3-yl]pentan-2-one?
The InChIKey is FOLIAKDPGORQFO-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H16O4/c1-7(10)4-9(2,3)5-8-11-6-12-13-8/h8H,4-6H2,1-3H3/t8-/m1/s1.
What are the key properties of 4,4-dimethyl-5-[(3R)-1,2,4-trioxolan-3-yl]pentan-2-one?
4,4-dimethyl-5-[(3R)-1,2,4-trioxolan-3-yl]pentan-2-one has a molecular weight of 188.22 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-[(3R)-1,2,4-trioxolan-3-yl]pentan-2-one is sourced from PubChem (CID 639256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).