butyl 4,4-bis(tert-butylperoxy)pentanoate;(1-tert-butylperoxy-2-ethylhexyl) hydrogen carbonate

C30H60O11 — CID 175971829

IUPACbutyl 4,4-bis(tert-butylperoxy)pentanoate;(1-tert-butylperoxy-2-ethylhexyl) hydrogen carbonate
SMILESCCCCC(CC)C(OOC(C)(C)C)OC(=O)O.CCCCOC(=O)CCC(C)(OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C17H34O6.C13H26O5/c1-9-10-13-19-14(18)11-12-17(8,22-20-15(2,3)4)23-21-16(5,6)7;1-6-8-9-10(7-2)11(16-12(14)15)17-18-13(3,4)5/h9-13H2,1-8H3;10-11H,6-9H2,1-5H3,(H,14,15)
InChIKeyHRYWULCMJLVOBT-UHFFFAOYSA-N
MW596.80 g/mol
LogP8.29
Rot. Bonds18

About butyl 4,4-bis(tert-butylperoxy)pentanoate;(1-tert-butylperoxy-2-ethylhexyl) hydrogen carbonate

butyl 4,4-bis(tert-butylperoxy)pentanoate;(1-tert-butylperoxy-2-ethylhexyl) hydrogen carbonate (PubChem CID 175971829) has the molecular formula C30H60O11 and a molecular weight of 596.80 g/mol. Its IUPAC name is butyl 4,4-bis(tert-butylperoxy)pentanoate;(1-tert-butylperoxy-2-ethylhexyl) hydrogen carbonate.

Molecular Properties

Compound Namebutyl 4,4-bis(tert-butylperoxy)pentanoate;(1-tert-butylperoxy-2-ethylhexyl) hydrogen carbonate
PubChem CID175971829
Molecular FormulaC30H60O11
Molecular Weight596.80 g/mol
Exact Mass596.41
IUPAC Namebutyl 4,4-bis(tert-butylperoxy)pentanoate;(1-tert-butylperoxy-2-ethylhexyl) hydrogen carbonate
SMILESCCCCC(CC)C(OOC(C)(C)C)OC(=O)O.CCCCOC(=O)CCC(C)(OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C17H34O6.C13H26O5/c1-9-10-13-19-14(18)11-12-17(8,22-20-15(2,3)4)23-21-16(5,6)7;1-6-8-9-10(7-2)11(16-12(14)15)17-18-13(3,4)5/h9-13H2,1-8H3;10-11H,6-9H2,1-5H3,(H,14,15)
InChIKeyHRYWULCMJLVOBT-UHFFFAOYSA-N
XLogP8.29
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.80
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 4,4-bis(1-fluorobutylperoxy)pentanoate
CID 154927897
butyl 4,4-bis(tert-butylperoxy)pentanoate;phenyl 4,4-bis(tert-butylperoxy)pentanoate
CID 88613863
butyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate
CID 23506147
butyl 4,4-bis(2,4,4-trimethylpentan-2-ylperoxy)pentanoate
CID 21289255
dibutyl 2,3-diethylhexadecanedioate
CID 87116360
1-O-butyl 3-O-(3,3-dimethylbutan-2-yl) propanedioate
CID 91717917
3-(1-tert-butylperoxyethyl)heptanoic acid
CID 175380772
butyl heptanoate;2-butylnonanoic acid;2-butyloctanoic acid
CID 90370828
pentyl 4-amino-4-methylpentanoate
CID 62048190
octadecyl 4,4-dimethylpentanoate
CID 174604601
butyl 4-cyano-4-methylpentanoate
CID 123643608
5-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl pentanedioate
CID 91706886

Frequently Asked Questions

What is the IUPAC name of butyl 4,4-bis(tert-butylperoxy)pentanoate;(1-tert-butylperoxy-2-ethylhexyl) hydrogen carbonate?
The IUPAC name of butyl 4,4-bis(tert-butylperoxy)pentanoate;(1-tert-butylperoxy-2-ethylhexyl) hydrogen carbonate (CID 175971829) is butyl 4,4-bis(tert-butylperoxy)pentanoate;(1-tert-butylperoxy-2-ethylhexyl) hydrogen carbonate.
What is the SMILES notation for butyl 4,4-bis(tert-butylperoxy)pentanoate;(1-tert-butylperoxy-2-ethylhexyl) hydrogen carbonate?
The canonical SMILES for butyl 4,4-bis(tert-butylperoxy)pentanoate;(1-tert-butylperoxy-2-ethylhexyl) hydrogen carbonate is CCCCC(CC)C(OOC(C)(C)C)OC(=O)O.CCCCOC(=O)CCC(C)(OOC(C)(C)C)OOC(C)(C)C.
What is the InChIKey of butyl 4,4-bis(tert-butylperoxy)pentanoate;(1-tert-butylperoxy-2-ethylhexyl) hydrogen carbonate?
The InChIKey is HRYWULCMJLVOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O6.C13H26O5/c1-9-10-13-19-14(18)11-12-17(8,22-20-15(2,3)4)23-21-16(5,6)7;1-6-8-9-10(7-2)11(16-12(14)15)17-18-13(3,4)5/h9-13H2,1-8H3;10-11H,6-9H2,1-5H3,(H,14,15).
What are the key properties of butyl 4,4-bis(tert-butylperoxy)pentanoate;(1-tert-butylperoxy-2-ethylhexyl) hydrogen carbonate?
butyl 4,4-bis(tert-butylperoxy)pentanoate;(1-tert-butylperoxy-2-ethylhexyl) hydrogen carbonate has a molecular weight of 596.80 g/mol, XLogP of 8.29, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4,4-bis(tert-butylperoxy)pentanoate;(1-tert-butylperoxy-2-ethylhexyl) hydrogen carbonate is sourced from PubChem (CID 175971829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).