(2-pentan-3-yloxycarbonyloxybenzoyl) 2-pentan-3-yloxycarbonyloxybenzenecarboperoxoate

C26H30O10 — CID 53244290

IUPAC(2-pentan-3-yloxycarbonyloxybenzoyl) 2-pentan-3-yloxycarbonyloxybenzenecarboperoxoate
SMILESCCC(CC)OC(=O)Oc1ccccc1C(=O)OOC(=O)c1ccccc1OC(=O)OC(CC)CC
InChIInChI=1S/C26H30O10/c1-5-17(6-2)31-25(29)33-21-15-11-9-13-19(21)23(27)35-36-24(28)20-14-10-12-16-22(20)34-26(30)32-18(7-3)8-4/h9-18H,5-8H2,1-4H3
InChIKeyJHOAOKZUWUJEHO-UHFFFAOYSA-N
MW502.52 g/mol
LogP6.02
Rot. Bonds10

About (2-pentan-3-yloxycarbonyloxybenzoyl) 2-pentan-3-yloxycarbonyloxybenzenecarboperoxoate

(2-pentan-3-yloxycarbonyloxybenzoyl) 2-pentan-3-yloxycarbonyloxybenzenecarboperoxoate (PubChem CID 53244290) has the molecular formula C26H30O10 and a molecular weight of 502.52 g/mol. Its IUPAC name is (2-pentan-3-yloxycarbonyloxybenzoyl) 2-pentan-3-yloxycarbonyloxybenzenecarboperoxoate.

Molecular Properties

Compound Name(2-pentan-3-yloxycarbonyloxybenzoyl) 2-pentan-3-yloxycarbonyloxybenzenecarboperoxoate
PubChem CID53244290
Molecular FormulaC26H30O10
Molecular Weight502.52 g/mol
Exact Mass502.18
IUPAC Name(2-pentan-3-yloxycarbonyloxybenzoyl) 2-pentan-3-yloxycarbonyloxybenzenecarboperoxoate
SMILESCCC(CC)OC(=O)Oc1ccccc1C(=O)OOC(=O)c1ccccc1OC(=O)OC(CC)CC
InChIInChI=1S/C26H30O10/c1-5-17(6-2)31-25(29)33-21-15-11-9-13-19(21)23(27)35-36-24(28)20-14-10-12-16-22(20)34-26(30)32-18(7-3)8-4/h9-18H,5-8H2,1-4H3
InChIKeyJHOAOKZUWUJEHO-UHFFFAOYSA-N
XLogP6.02
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.52
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(3-methylbutanoyloxy)benzoyl]peroxycarbonylphenyl] 3-methylbutanoate
CID 53245135
propan-2-yl 2-(2-propan-2-yloxycarbonylphenoxy)carbonyloxybenzoate
CID 66977286
pentan-3-yl 2-(2-ethoxyphenyl)benzoate
CID 118040088
benzoyl 2-butoxycarbonyloxybenzenecarboperoxoate
CID 53244808
[2-(methylcarbamoyloxy)benzoyl] 2-(methylcarbamoyloxy)benzenecarboperoxoate
CID 53245201
benzoyl 2-pentoxycarbonyloxybenzenecarboperoxoate
CID 53245067
methyl 2-butanoyloxybenzoate
CID 836876
methyl 2-(2-hydroxyphenoxy)carbonyloxybenzoate
CID 69027946
[2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzoyl] 2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzenecarboperoxoate
CID 89454852
(2-benzoylperoxycarbonylphenyl) heptanoate
CID 53245008
butan-2-yl 2-methoxybenzenecarboperoxoate
CID 173265515
methyl 2-(2-butylphenoxy)carbonyloxybenzoate
CID 22994750

Frequently Asked Questions

What is the IUPAC name of (2-pentan-3-yloxycarbonyloxybenzoyl) 2-pentan-3-yloxycarbonyloxybenzenecarboperoxoate?
The IUPAC name of (2-pentan-3-yloxycarbonyloxybenzoyl) 2-pentan-3-yloxycarbonyloxybenzenecarboperoxoate (CID 53244290) is (2-pentan-3-yloxycarbonyloxybenzoyl) 2-pentan-3-yloxycarbonyloxybenzenecarboperoxoate.
What is the SMILES notation for (2-pentan-3-yloxycarbonyloxybenzoyl) 2-pentan-3-yloxycarbonyloxybenzenecarboperoxoate?
The canonical SMILES for (2-pentan-3-yloxycarbonyloxybenzoyl) 2-pentan-3-yloxycarbonyloxybenzenecarboperoxoate is CCC(CC)OC(=O)Oc1ccccc1C(=O)OOC(=O)c1ccccc1OC(=O)OC(CC)CC.
What is the InChIKey of (2-pentan-3-yloxycarbonyloxybenzoyl) 2-pentan-3-yloxycarbonyloxybenzenecarboperoxoate?
The InChIKey is JHOAOKZUWUJEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O10/c1-5-17(6-2)31-25(29)33-21-15-11-9-13-19(21)23(27)35-36-24(28)20-14-10-12-16-22(20)34-26(30)32-18(7-3)8-4/h9-18H,5-8H2,1-4H3.
What are the key properties of (2-pentan-3-yloxycarbonyloxybenzoyl) 2-pentan-3-yloxycarbonyloxybenzenecarboperoxoate?
(2-pentan-3-yloxycarbonyloxybenzoyl) 2-pentan-3-yloxycarbonyloxybenzenecarboperoxoate has a molecular weight of 502.52 g/mol, XLogP of 6.02, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pentan-3-yloxycarbonyloxybenzoyl) 2-pentan-3-yloxycarbonyloxybenzenecarboperoxoate is sourced from PubChem (CID 53244290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).