(4R)-4-(2-methoxypropan-2-ylperoxy)nonan-2-one

C13H26O4 — CID 135060486

IUPAC(4R)-4-(2-methoxypropan-2-ylperoxy)nonan-2-one
SMILESCCCCC[C@H](CC(C)=O)OOC(C)(C)OC
InChIInChI=1S/C13H26O4/c1-6-7-8-9-12(10-11(2)14)16-17-13(3,4)15-5/h12H,6-10H2,1-5H3/t12-/m1/s1
InChIKeyHXISYXDWOVFIBF-GFCCVEGCSA-N
MW246.35 g/mol
LogP3.25
Rot. Bonds10

About (4R)-4-(2-methoxypropan-2-ylperoxy)nonan-2-one

(4R)-4-(2-methoxypropan-2-ylperoxy)nonan-2-one (PubChem CID 135060486) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is (4R)-4-(2-methoxypropan-2-ylperoxy)nonan-2-one.

Molecular Properties

Compound Name(4R)-4-(2-methoxypropan-2-ylperoxy)nonan-2-one
PubChem CID135060486
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Name(4R)-4-(2-methoxypropan-2-ylperoxy)nonan-2-one
SMILESCCCCC[C@H](CC(C)=O)OOC(C)(C)OC
InChIInChI=1S/C13H26O4/c1-6-7-8-9-12(10-11(2)14)16-17-13(3,4)15-5/h12H,6-10H2,1-5H3/t12-/m1/s1
InChIKeyHXISYXDWOVFIBF-GFCCVEGCSA-N
XLogP3.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 14005013
4-ethoxytridecan-2-one
CID 89225856
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CID 54762913
S-tert-butyl (3S)-3-trimethylsilyloxyundecanethioate
CID 14970793
bis(hexane);4-pentylheptane-2,6-dione
CID 87439335
hexane;2-methoxy-2-methylpropane;propan-2-one
CID 88654255
2-oxodecan-4-yl 6-bromo-3-methoxyhexanoate
CID 176737054
(3S)-3-(2-methoxypropan-2-yloxy)tetradecanal
CID 10518344
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxytetradecanoate
CID 58160475
4-bromononan-2-one
CID 86211202
3-octan-3-yloxyoctane;phosphoric acid
CID 118002382
2,5-dimethyl-2,5-bis(octan-3-ylperoxy)hexane
CID 88805680

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-methoxypropan-2-ylperoxy)nonan-2-one?
The IUPAC name of (4R)-4-(2-methoxypropan-2-ylperoxy)nonan-2-one (CID 135060486) is (4R)-4-(2-methoxypropan-2-ylperoxy)nonan-2-one.
What is the SMILES notation for (4R)-4-(2-methoxypropan-2-ylperoxy)nonan-2-one?
The canonical SMILES for (4R)-4-(2-methoxypropan-2-ylperoxy)nonan-2-one is CCCCC[C@H](CC(C)=O)OOC(C)(C)OC.
What is the InChIKey of (4R)-4-(2-methoxypropan-2-ylperoxy)nonan-2-one?
The InChIKey is HXISYXDWOVFIBF-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H26O4/c1-6-7-8-9-12(10-11(2)14)16-17-13(3,4)15-5/h12H,6-10H2,1-5H3/t12-/m1/s1.
What are the key properties of (4R)-4-(2-methoxypropan-2-ylperoxy)nonan-2-one?
(4R)-4-(2-methoxypropan-2-ylperoxy)nonan-2-one has a molecular weight of 246.35 g/mol, XLogP of 3.25, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-methoxypropan-2-ylperoxy)nonan-2-one is sourced from PubChem (CID 135060486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).