7-hydroperoxy-3,3-dimethyloctan-2-one

C10H20O3 — CID 10750125

IUPAC7-hydroperoxy-3,3-dimethyloctan-2-one
SMILESCC(=O)C(C)(C)CCCC(C)OO
InChIInChI=1S/C10H20O3/c1-8(13-12)6-5-7-10(3,4)9(2)11/h8,12H,5-7H2,1-4H3
InChIKeyQUVCIACTRQVPDN-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.65
Rot. Bonds6

About 7-hydroperoxy-3,3-dimethyloctan-2-one

7-hydroperoxy-3,3-dimethyloctan-2-one (PubChem CID 10750125) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is 7-hydroperoxy-3,3-dimethyloctan-2-one.

Molecular Properties

Compound Name7-hydroperoxy-3,3-dimethyloctan-2-one
PubChem CID10750125
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name7-hydroperoxy-3,3-dimethyloctan-2-one
SMILESCC(=O)C(C)(C)CCCC(C)OO
InChIInChI=1S/C10H20O3/c1-8(13-12)6-5-7-10(3,4)9(2)11/h8,12H,5-7H2,1-4H3
InChIKeyQUVCIACTRQVPDN-UHFFFAOYSA-N
XLogP2.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3,7-trimethyloctan-2-one
CID 88712465
3,3,6-trimethylheptan-2-one
CID 55274452
6-[di(propan-2-yl)amino]-3,3-dimethylhexan-2-one
CID 15317293
6-ethoxy-2,2-dimethylheptanoic acid
CID 58051177
2-[2-(2,2,6,6-tetramethyl-7-oxooctanoyl)oxyethoxy]ethyl 2,2,6,6-tetramethyl-7-oxooctanoate
CID 118372684
3,3,5-trimethylhexan-2-one
CID 2776079
[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858
2,2,11,11-tetramethyl-7,12-dioxotridecanoic acid
CID 59356091
butan-2-one;2-hydroperoxybutane
CID 162156312
4,4-dimethyl-5-oxohexanoyl chloride
CID 19354061
7-acetyl-2,2,12,12-tetramethyltridecanedioic acid
CID 59125155
2-butyl-2,4,4-trimethyl-5-oxohexanal;methanol
CID 91153078

Frequently Asked Questions

What is the IUPAC name of 7-hydroperoxy-3,3-dimethyloctan-2-one?
The IUPAC name of 7-hydroperoxy-3,3-dimethyloctan-2-one (CID 10750125) is 7-hydroperoxy-3,3-dimethyloctan-2-one.
What is the SMILES notation for 7-hydroperoxy-3,3-dimethyloctan-2-one?
The canonical SMILES for 7-hydroperoxy-3,3-dimethyloctan-2-one is CC(=O)C(C)(C)CCCC(C)OO.
What is the InChIKey of 7-hydroperoxy-3,3-dimethyloctan-2-one?
The InChIKey is QUVCIACTRQVPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-8(13-12)6-5-7-10(3,4)9(2)11/h8,12H,5-7H2,1-4H3.
What are the key properties of 7-hydroperoxy-3,3-dimethyloctan-2-one?
7-hydroperoxy-3,3-dimethyloctan-2-one has a molecular weight of 188.27 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroperoxy-3,3-dimethyloctan-2-one is sourced from PubChem (CID 10750125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).