butoxy 2-prop-2-enylhexaneperoxoate

C13H24O4 — CID 174804590

IUPACbutoxy 2-prop-2-enylhexaneperoxoate
SMILESC=CCC(CCCC)C(=O)OOOCCCC
InChIInChI=1S/C13H24O4/c1-4-7-10-12(9-6-3)13(14)16-17-15-11-8-5-2/h6,12H,3-5,7-11H2,1-2H3
InChIKeyVZQDIEGGVSCUGB-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.58
Rot. Bonds11

About butoxy 2-prop-2-enylhexaneperoxoate

butoxy 2-prop-2-enylhexaneperoxoate (PubChem CID 174804590) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is butoxy 2-prop-2-enylhexaneperoxoate.

Molecular Properties

Compound Namebutoxy 2-prop-2-enylhexaneperoxoate
PubChem CID174804590
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Namebutoxy 2-prop-2-enylhexaneperoxoate
SMILESC=CCC(CCCC)C(=O)OOOCCCC
InChIInChI=1S/C13H24O4/c1-4-7-10-12(9-6-3)13(14)16-17-15-11-8-5-2/h6,12H,3-5,7-11H2,1-2H3
InChIKeyVZQDIEGGVSCUGB-UHFFFAOYSA-N
XLogP3.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butylhexanoyloxy 2-butylhexaneperoxoate
CID 157198454
butyl (2S)-2-ethylhexaneperoxoate
CID 94864454
2-prop-2-enyloctadecaneperoxoic acid
CID 87139819
bis(butylperoxy) carbonate
CID 87894849
dibutyl 2-prop-2-enylbutanedioate
CID 13194779
N,N-diethyl-2-prop-2-enylhexanamide
CID 10680018
2-prop-2-enyloctadecanoic acid
CID 54468209
butyl 2-butylhexanoate;stannane
CID 172996715
2,3-dihydroxypropyl 2-prop-2-enyloctadecanoate
CID 87556973
butoxyperoxycarbonyl butylperoxy carbonate
CID 87090676
4-propylnon-1-en-5-one
CID 11105997
butyl 2-ethylhexanoate;λ2-stannane
CID 174507842

Frequently Asked Questions

What is the IUPAC name of butoxy 2-prop-2-enylhexaneperoxoate?
The IUPAC name of butoxy 2-prop-2-enylhexaneperoxoate (CID 174804590) is butoxy 2-prop-2-enylhexaneperoxoate.
What is the SMILES notation for butoxy 2-prop-2-enylhexaneperoxoate?
The canonical SMILES for butoxy 2-prop-2-enylhexaneperoxoate is C=CCC(CCCC)C(=O)OOOCCCC.
What is the InChIKey of butoxy 2-prop-2-enylhexaneperoxoate?
The InChIKey is VZQDIEGGVSCUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-4-7-10-12(9-6-3)13(14)16-17-15-11-8-5-2/h6,12H,3-5,7-11H2,1-2H3.
What are the key properties of butoxy 2-prop-2-enylhexaneperoxoate?
butoxy 2-prop-2-enylhexaneperoxoate has a molecular weight of 244.33 g/mol, XLogP of 3.58, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butoxy 2-prop-2-enylhexaneperoxoate is sourced from PubChem (CID 174804590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).