[2-[2-(3-methylbutanoyloxy)benzoyl]peroxycarbonylphenyl] 3-methylbutanoate

C24H26O8 — CID 53245135

IUPAC[2-[2-(3-methylbutanoyloxy)benzoyl]peroxycarbonylphenyl] 3-methylbutanoate
SMILESCC(C)CC(=O)Oc1ccccc1C(=O)OOC(=O)c1ccccc1OC(=O)CC(C)C
InChIInChI=1S/C24H26O8/c1-15(2)13-21(25)29-19-11-7-5-9-17(19)23(27)31-32-24(28)18-10-6-8-12-20(18)30-22(26)14-16(3)4/h5-12,15-16H,13-14H2,1-4H3
InChIKeyBATNQHLBEROGDC-UHFFFAOYSA-N
MW442.46 g/mol
LogP4.52
Rot. Bonds8

About [2-[2-(3-methylbutanoyloxy)benzoyl]peroxycarbonylphenyl] 3-methylbutanoate

[2-[2-(3-methylbutanoyloxy)benzoyl]peroxycarbonylphenyl] 3-methylbutanoate (PubChem CID 53245135) has the molecular formula C24H26O8 and a molecular weight of 442.46 g/mol. Its IUPAC name is [2-[2-(3-methylbutanoyloxy)benzoyl]peroxycarbonylphenyl] 3-methylbutanoate.

Molecular Properties

Compound Name[2-[2-(3-methylbutanoyloxy)benzoyl]peroxycarbonylphenyl] 3-methylbutanoate
PubChem CID53245135
Molecular FormulaC24H26O8
Molecular Weight442.46 g/mol
Exact Mass442.16
IUPAC Name[2-[2-(3-methylbutanoyloxy)benzoyl]peroxycarbonylphenyl] 3-methylbutanoate
SMILESCC(C)CC(=O)Oc1ccccc1C(=O)OOC(=O)c1ccccc1OC(=O)CC(C)C
InChIInChI=1S/C24H26O8/c1-15(2)13-21(25)29-19-11-7-5-9-17(19)23(27)31-32-24(28)18-10-6-8-12-20(18)30-22(26)14-16(3)4/h5-12,15-16H,13-14H2,1-4H3
InChIKeyBATNQHLBEROGDC-UHFFFAOYSA-N
XLogP4.52
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2-bromophenyl) 3-methylbutanoate
CID 121271794
(2-pentan-3-yloxycarbonyloxybenzoyl) 2-pentan-3-yloxycarbonyloxybenzenecarboperoxoate
CID 53244290
[2-(methylcarbamoyloxy)benzoyl] 2-(methylcarbamoyloxy)benzenecarboperoxoate
CID 53245201
[2-[2-[2-(2-nonanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] nonanoate
CID 87310604
(2-benzoylperoxycarbonylphenyl) heptanoate
CID 53245008
propan-2-yl 2-(2-propan-2-yloxycarbonylphenoxy)carbonyloxybenzoate
CID 66977286
methyl 2-butanoyloxybenzoate
CID 836876
[3-chloro-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
CID 90031619
[2-(3-methylbutanimidoyl)phenyl] benzoate
CID 146420931
2-[(3R)-3,7-dimethyloct-6-enoyl]oxybenzoic acid
CID 125495466
benzoyl 2-butoxycarbonyloxybenzenecarboperoxoate
CID 53244808
butan-2-yl 2-methoxybenzenecarboperoxoate
CID 173265515

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-methylbutanoyloxy)benzoyl]peroxycarbonylphenyl] 3-methylbutanoate?
The IUPAC name of [2-[2-(3-methylbutanoyloxy)benzoyl]peroxycarbonylphenyl] 3-methylbutanoate (CID 53245135) is [2-[2-(3-methylbutanoyloxy)benzoyl]peroxycarbonylphenyl] 3-methylbutanoate.
What is the SMILES notation for [2-[2-(3-methylbutanoyloxy)benzoyl]peroxycarbonylphenyl] 3-methylbutanoate?
The canonical SMILES for [2-[2-(3-methylbutanoyloxy)benzoyl]peroxycarbonylphenyl] 3-methylbutanoate is CC(C)CC(=O)Oc1ccccc1C(=O)OOC(=O)c1ccccc1OC(=O)CC(C)C.
What is the InChIKey of [2-[2-(3-methylbutanoyloxy)benzoyl]peroxycarbonylphenyl] 3-methylbutanoate?
The InChIKey is BATNQHLBEROGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O8/c1-15(2)13-21(25)29-19-11-7-5-9-17(19)23(27)31-32-24(28)18-10-6-8-12-20(18)30-22(26)14-16(3)4/h5-12,15-16H,13-14H2,1-4H3.
What are the key properties of [2-[2-(3-methylbutanoyloxy)benzoyl]peroxycarbonylphenyl] 3-methylbutanoate?
[2-[2-(3-methylbutanoyloxy)benzoyl]peroxycarbonylphenyl] 3-methylbutanoate has a molecular weight of 442.46 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-methylbutanoyloxy)benzoyl]peroxycarbonylphenyl] 3-methylbutanoate is sourced from PubChem (CID 53245135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).