butyl (2S)-2-ethylhexaneperoxoate

C12H24O3 — CID 94864454

IUPACbutyl (2S)-2-ethylhexaneperoxoate
SMILESCCCCOOC(=O)[C@@H](CC)CCCC
InChIInChI=1S/C12H24O3/c1-4-7-9-11(6-3)12(13)15-14-10-8-5-2/h11H,4-10H2,1-3H3/t11-/m0/s1
InChIKeyXLODFMSZOSLLLS-NSHDSACASA-N
MW216.32 g/mol
LogP3.48
Rot. Bonds9

About butyl (2S)-2-ethylhexaneperoxoate

butyl (2S)-2-ethylhexaneperoxoate (PubChem CID 94864454) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is butyl (2S)-2-ethylhexaneperoxoate.

Molecular Properties

Compound Namebutyl (2S)-2-ethylhexaneperoxoate
PubChem CID94864454
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Namebutyl (2S)-2-ethylhexaneperoxoate
SMILESCCCCOOC(=O)[C@@H](CC)CCCC
InChIInChI=1S/C12H24O3/c1-4-7-9-11(6-3)12(13)15-14-10-8-5-2/h11H,4-10H2,1-3H3/t11-/m0/s1
InChIKeyXLODFMSZOSLLLS-NSHDSACASA-N
XLogP3.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-ethylhexanoate;λ2-stannane
CID 174507842
ethyl 2-ethyloctadecaneperoxoate
CID 88655570
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-ethylhexanoate
CID 139595108
2-[2-[(2R)-2-ethylhexanoyl]oxyethoxy]ethyl (2S)-2-ethylhexanoate
CID 92855750
3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate
CID 125473302
benzoyl benzenecarboperoxoate;hexyl 2-ethylhexaneperoxoate
CID 159658456
5-(2-ethylhexanoylperoxy)hexan-2-yl 2-ethylhexaneperoxoate
CID 57193708
2-hydroxyethyl 2-ethylhexanoate
CID 10397600
carbonic acid;ethyl 2-ethylhexanoate
CID 175024500
trimethylplumbyl 2-ethylhexanoate
CID 16683317
butyl 2-butylhexanoate;stannane
CID 172996715
2-butylhexanoyloxy 2-butylhexaneperoxoate
CID 157198454

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-ethylhexaneperoxoate?
The IUPAC name of butyl (2S)-2-ethylhexaneperoxoate (CID 94864454) is butyl (2S)-2-ethylhexaneperoxoate.
What is the SMILES notation for butyl (2S)-2-ethylhexaneperoxoate?
The canonical SMILES for butyl (2S)-2-ethylhexaneperoxoate is CCCCOOC(=O)[C@@H](CC)CCCC.
What is the InChIKey of butyl (2S)-2-ethylhexaneperoxoate?
The InChIKey is XLODFMSZOSLLLS-NSHDSACASA-N. The full InChI is InChI=1S/C12H24O3/c1-4-7-9-11(6-3)12(13)15-14-10-8-5-2/h11H,4-10H2,1-3H3/t11-/m0/s1.
What are the key properties of butyl (2S)-2-ethylhexaneperoxoate?
butyl (2S)-2-ethylhexaneperoxoate has a molecular weight of 216.32 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-ethylhexaneperoxoate is sourced from PubChem (CID 94864454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).