2-butylhexanoyloxy 2-butylhexaneperoxoate

C20H38O5 — CID 157198454

IUPAC2-butylhexanoyloxy 2-butylhexaneperoxoate
SMILESCCCCC(CCCC)C(=O)OOOC(=O)C(CCCC)CCCC
InChIInChI=1S/C20H38O5/c1-5-9-13-17(14-10-6-2)19(21)23-25-24-20(22)18(15-11-7-3)16-12-8-4/h17-18H,5-16H2,1-4H3
InChIKeyAQNFLEHLUMGRKA-UHFFFAOYSA-N
MW358.52 g/mol
LogP5.91
Rot. Bonds16

About 2-butylhexanoyloxy 2-butylhexaneperoxoate

2-butylhexanoyloxy 2-butylhexaneperoxoate (PubChem CID 157198454) has the molecular formula C20H38O5 and a molecular weight of 358.52 g/mol. Its IUPAC name is 2-butylhexanoyloxy 2-butylhexaneperoxoate.

Molecular Properties

Compound Name2-butylhexanoyloxy 2-butylhexaneperoxoate
PubChem CID157198454
Molecular FormulaC20H38O5
Molecular Weight358.52 g/mol
Exact Mass358.27
IUPAC Name2-butylhexanoyloxy 2-butylhexaneperoxoate
SMILESCCCCC(CCCC)C(=O)OOOC(=O)C(CCCC)CCCC
InChIInChI=1S/C20H38O5/c1-5-9-13-17(14-10-6-2)19(21)23-25-24-20(22)18(15-11-7-3)16-12-8-4/h17-18H,5-16H2,1-4H3
InChIKeyAQNFLEHLUMGRKA-UHFFFAOYSA-N
XLogP5.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

butyl 2-butylhexanoate;stannane
CID 172996715
propanoyl 2-butylheptanoate
CID 146464284
stannane;sulfanyl 2-butylhexanoate
CID 173108176
4-(2-butylhexanoyloxysilyl)butylsilyl 2-butylhexanoate
CID 123903731
tetradecyl 2-butylhexanoate
CID 91318887
butyl (2S)-2-ethylhexaneperoxoate
CID 94864454
7-methyloctanoylperoxy 7-methyl-2-pentyloctaneperoxoate
CID 90796136
butoxy 2-prop-2-enylhexaneperoxoate
CID 174804590
ethyl 2-hexyloctanoate
CID 18373010
ethyl 2-dodecyltetradecanoate
CID 125289764
5-(2-ethylhexanoylperoxy)hexan-2-yl 2-ethylhexaneperoxoate
CID 57193708
pentanoyl 2-decyltetradecaneperoxoate
CID 140895227

Frequently Asked Questions

What is the IUPAC name of 2-butylhexanoyloxy 2-butylhexaneperoxoate?
The IUPAC name of 2-butylhexanoyloxy 2-butylhexaneperoxoate (CID 157198454) is 2-butylhexanoyloxy 2-butylhexaneperoxoate.
What is the SMILES notation for 2-butylhexanoyloxy 2-butylhexaneperoxoate?
The canonical SMILES for 2-butylhexanoyloxy 2-butylhexaneperoxoate is CCCCC(CCCC)C(=O)OOOC(=O)C(CCCC)CCCC.
What is the InChIKey of 2-butylhexanoyloxy 2-butylhexaneperoxoate?
The InChIKey is AQNFLEHLUMGRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O5/c1-5-9-13-17(14-10-6-2)19(21)23-25-24-20(22)18(15-11-7-3)16-12-8-4/h17-18H,5-16H2,1-4H3.
What are the key properties of 2-butylhexanoyloxy 2-butylhexaneperoxoate?
2-butylhexanoyloxy 2-butylhexaneperoxoate has a molecular weight of 358.52 g/mol, XLogP of 5.91, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylhexanoyloxy 2-butylhexaneperoxoate is sourced from PubChem (CID 157198454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).