[(3R)-3,5,5-trimethylhexanoyl] (3S)-3,5,5-trimethylhexaneperoxoate

C18H34O4 — CID 98080102

IUPAC[(3R)-3,5,5-trimethylhexanoyl] (3S)-3,5,5-trimethylhexaneperoxoate
SMILESC[C@H](CC(=O)OOC(=O)C[C@H](C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C18H34O4/c1-13(11-17(3,4)5)9-15(19)21-22-16(20)10-14(2)12-18(6,7)8/h13-14H,9-12H2,1-8H3/t13-,14+
InChIKeyKFGFVPMRLOQXNB-OKILXGFUSA-N
MW314.47 g/mol
LogP4.91
Rot. Bonds6

About [(3R)-3,5,5-trimethylhexanoyl] (3S)-3,5,5-trimethylhexaneperoxoate

[(3R)-3,5,5-trimethylhexanoyl] (3S)-3,5,5-trimethylhexaneperoxoate (PubChem CID 98080102) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is [(3R)-3,5,5-trimethylhexanoyl] (3S)-3,5,5-trimethylhexaneperoxoate.

Molecular Properties

Compound Name[(3R)-3,5,5-trimethylhexanoyl] (3S)-3,5,5-trimethylhexaneperoxoate
PubChem CID98080102
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name[(3R)-3,5,5-trimethylhexanoyl] (3S)-3,5,5-trimethylhexaneperoxoate
SMILESC[C@H](CC(=O)OOC(=O)C[C@H](C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C18H34O4/c1-13(11-17(3,4)5)9-15(19)21-22-16(20)10-14(2)12-18(6,7)8/h13-14H,9-12H2,1-8H3/t13-,14+
InChIKeyKFGFVPMRLOQXNB-OKILXGFUSA-N
XLogP4.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3R)-3,5,5-trimethylhexanoyl] (3S)-3,5,5-trimethylhexaneperoxoate with MolForge

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Related Compounds

[2,5-dimethyl-5-(3,5,5-trimethylhexanoylperoxy)hexan-2-yl] 3,5,5-trimethylhexaneperoxoate
CID 18966763
(2-methylpropan-2-yl)oxy 3,5,5-trimethylhexaneperoxoate
CID 22590221
2-(3,5,5-trimethylhexanoyloxy)ethyl 3,5,5-trimethylhexanoate
CID 91728705
[2-hydroxy-3-[(3R)-3,5,5-trimethylhexanoyl]oxypropyl] (3R)-3,5,5-trimethylhexanoate
CID 93484834
2-methoxyethyl 3,5,5-trimethylhexanoate
CID 91693891
CID 5484103
CID 5484103
3,5,5-trimethylhexanoic acid;zirconium
CID 174506676
manganese;3,5,5-trimethylhexanoic acid
CID 170844741
(3R)-3,5,5-trimethylhexanoyl chloride
CID 7171810
tetradecyl 3,5,5-trimethylhexanoate
CID 91693568
2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 3,5,5-trimethylhexanoate
CID 89103547
zinc bis(3,5,5-trimethylhexanoate)
CID 20846402

Frequently Asked Questions

What is the IUPAC name of [(3R)-3,5,5-trimethylhexanoyl] (3S)-3,5,5-trimethylhexaneperoxoate?
The IUPAC name of [(3R)-3,5,5-trimethylhexanoyl] (3S)-3,5,5-trimethylhexaneperoxoate (CID 98080102) is [(3R)-3,5,5-trimethylhexanoyl] (3S)-3,5,5-trimethylhexaneperoxoate.
What is the SMILES notation for [(3R)-3,5,5-trimethylhexanoyl] (3S)-3,5,5-trimethylhexaneperoxoate?
The canonical SMILES for [(3R)-3,5,5-trimethylhexanoyl] (3S)-3,5,5-trimethylhexaneperoxoate is C[C@H](CC(=O)OOC(=O)C[C@H](C)CC(C)(C)C)CC(C)(C)C.
What is the InChIKey of [(3R)-3,5,5-trimethylhexanoyl] (3S)-3,5,5-trimethylhexaneperoxoate?
The InChIKey is KFGFVPMRLOQXNB-OKILXGFUSA-N. The full InChI is InChI=1S/C18H34O4/c1-13(11-17(3,4)5)9-15(19)21-22-16(20)10-14(2)12-18(6,7)8/h13-14H,9-12H2,1-8H3/t13-,14+.
What are the key properties of [(3R)-3,5,5-trimethylhexanoyl] (3S)-3,5,5-trimethylhexaneperoxoate?
[(3R)-3,5,5-trimethylhexanoyl] (3S)-3,5,5-trimethylhexaneperoxoate has a molecular weight of 314.47 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3,5,5-trimethylhexanoyl] (3S)-3,5,5-trimethylhexaneperoxoate is sourced from PubChem (CID 98080102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).