2-ethylhexanoyl 2-ethylhexaneperoxoate;2-ethylhex-2-enoyl 2-ethylhex-2-eneperoxoate

C32H56O8 — CID 173301217

IUPAC2-ethylhexanoyl 2-ethylhexaneperoxoate;2-ethylhex-2-enoyl 2-ethylhex-2-eneperoxoate
SMILESCCCC=C(CC)C(=O)OOC(=O)C(=CCCC)CC.CCCCC(CC)C(=O)OOC(=O)C(CC)CCCC
InChIInChI=1S/C16H30O4.C16H26O4/c2*1-5-9-11-13(7-3)15(17)19-20-16(18)14(8-4)12-10-6-2/h13-14H,5-12H2,1-4H3;11-12H,5-10H2,1-4H3
InChIKeySZVHFTQGPUZGQN-UHFFFAOYSA-N
MW568.79 g/mol
LogP8.68
Rot. Bonds18

About 2-ethylhexanoyl 2-ethylhexaneperoxoate;2-ethylhex-2-enoyl 2-ethylhex-2-eneperoxoate

2-ethylhexanoyl 2-ethylhexaneperoxoate;2-ethylhex-2-enoyl 2-ethylhex-2-eneperoxoate (PubChem CID 173301217) has the molecular formula C32H56O8 and a molecular weight of 568.79 g/mol. Its IUPAC name is 2-ethylhexanoyl 2-ethylhexaneperoxoate;2-ethylhex-2-enoyl 2-ethylhex-2-eneperoxoate.

Molecular Properties

Compound Name2-ethylhexanoyl 2-ethylhexaneperoxoate;2-ethylhex-2-enoyl 2-ethylhex-2-eneperoxoate
PubChem CID173301217
Molecular FormulaC32H56O8
Molecular Weight568.79 g/mol
Exact Mass568.40
IUPAC Name2-ethylhexanoyl 2-ethylhexaneperoxoate;2-ethylhex-2-enoyl 2-ethylhex-2-eneperoxoate
SMILESCCCC=C(CC)C(=O)OOC(=O)C(=CCCC)CC.CCCCC(CC)C(=O)OOC(=O)C(CC)CCCC
InChIInChI=1S/C16H30O4.C16H26O4/c2*1-5-9-11-13(7-3)15(17)19-20-16(18)14(8-4)12-10-6-2/h13-14H,5-12H2,1-4H3;11-12H,5-10H2,1-4H3
InChIKeySZVHFTQGPUZGQN-UHFFFAOYSA-N
XLogP8.68
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.79
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 (2S)-2-ethylhexaneperoxoate
CID 94864454
5-(2-ethylhexanoylperoxy)hexan-2-yl 2-ethylhexaneperoxoate
CID 57193708
2-methylpropyl (2S)-2-ethylhexanoate
CID 40565508
2,2-dimethylpropanoyl 2-ethylhexanoate
CID 57098053
3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate
CID 125473302
carbonic acid;ethyl 2-ethylhexanoate
CID 175024500
trimethylplumbyl 2-ethylhexanoate
CID 16683317
alumane;2-methylpropyl 2-ethylhexanoate
CID 174410098
prop-1-en-2-yl 2-ethylhexanoate
CID 131851777
2-butylhexanoyloxy 2-butylhexaneperoxoate
CID 157198454
1-hydroxyethyl 2-ethylhexanoate
CID 22112693
CID 16684285
CID 16684285

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexanoyl 2-ethylhexaneperoxoate;2-ethylhex-2-enoyl 2-ethylhex-2-eneperoxoate?
The IUPAC name of 2-ethylhexanoyl 2-ethylhexaneperoxoate;2-ethylhex-2-enoyl 2-ethylhex-2-eneperoxoate (CID 173301217) is 2-ethylhexanoyl 2-ethylhexaneperoxoate;2-ethylhex-2-enoyl 2-ethylhex-2-eneperoxoate.
What is the SMILES notation for 2-ethylhexanoyl 2-ethylhexaneperoxoate;2-ethylhex-2-enoyl 2-ethylhex-2-eneperoxoate?
The canonical SMILES for 2-ethylhexanoyl 2-ethylhexaneperoxoate;2-ethylhex-2-enoyl 2-ethylhex-2-eneperoxoate is CCCC=C(CC)C(=O)OOC(=O)C(=CCCC)CC.CCCCC(CC)C(=O)OOC(=O)C(CC)CCCC.
What is the InChIKey of 2-ethylhexanoyl 2-ethylhexaneperoxoate;2-ethylhex-2-enoyl 2-ethylhex-2-eneperoxoate?
The InChIKey is SZVHFTQGPUZGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4.C16H26O4/c2*1-5-9-11-13(7-3)15(17)19-20-16(18)14(8-4)12-10-6-2/h13-14H,5-12H2,1-4H3;11-12H,5-10H2,1-4H3.
What are the key properties of 2-ethylhexanoyl 2-ethylhexaneperoxoate;2-ethylhex-2-enoyl 2-ethylhex-2-eneperoxoate?
2-ethylhexanoyl 2-ethylhexaneperoxoate;2-ethylhex-2-enoyl 2-ethylhex-2-eneperoxoate has a molecular weight of 568.79 g/mol, XLogP of 8.68, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexanoyl 2-ethylhexaneperoxoate;2-ethylhex-2-enoyl 2-ethylhex-2-eneperoxoate is sourced from PubChem (CID 173301217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).