benzoyl 2-pentoxycarbonyloxybenzenecarboperoxoate

C20H20O7 — CID 53245067

IUPACbenzoyl 2-pentoxycarbonyloxybenzenecarboperoxoate
SMILESCCCCCOC(=O)Oc1ccccc1C(=O)OOC(=O)c1ccccc1
InChIInChI=1S/C20H20O7/c1-2-3-9-14-24-20(23)25-17-13-8-7-12-16(17)19(22)27-26-18(21)15-10-5-4-6-11-15/h4-8,10-13H,2-3,9,14H2,1H3
InChIKeyOBMKTHMKUGCMCE-UHFFFAOYSA-N
MW372.37 g/mol
LogP4.32
Rot. Bonds7

About benzoyl 2-pentoxycarbonyloxybenzenecarboperoxoate

benzoyl 2-pentoxycarbonyloxybenzenecarboperoxoate (PubChem CID 53245067) has the molecular formula C20H20O7 and a molecular weight of 372.37 g/mol. Its IUPAC name is benzoyl 2-pentoxycarbonyloxybenzenecarboperoxoate.

Molecular Properties

Compound Namebenzoyl 2-pentoxycarbonyloxybenzenecarboperoxoate
PubChem CID53245067
Molecular FormulaC20H20O7
Molecular Weight372.37 g/mol
Exact Mass372.12
IUPAC Namebenzoyl 2-pentoxycarbonyloxybenzenecarboperoxoate
SMILESCCCCCOC(=O)Oc1ccccc1C(=O)OOC(=O)c1ccccc1
InChIInChI=1S/C20H20O7/c1-2-3-9-14-24-20(23)25-17-13-8-7-12-16(17)19(22)27-26-18(21)15-10-5-4-6-11-15/h4-8,10-13H,2-3,9,14H2,1H3
InChIKeyOBMKTHMKUGCMCE-UHFFFAOYSA-N
XLogP4.32
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

benzoyl 2-butoxycarbonyloxybenzenecarboperoxoate
CID 53244808
(2-benzoylperoxycarbonylphenyl) heptanoate
CID 53245008
hexyl (2-phenylphenyl) carbonate
CID 67180373
(2-aminophenyl) pentyl carbonate
CID 139745164
benzoyl 2-ethoxycarbonyloxy-5-octanoylbenzenecarboperoxoate
CID 53253035
(2-heptoxycarbonyloxy-5-octanoylbenzoyl) 2-heptoxycarbonyloxy-5-octanoylbenzenecarboperoxoate
CID 53253041
methanol;pentyl benzoate
CID 175222419
hexyl benzoate
CID 23235
2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate
CID 70008331
dodecyl 2-propanoyloxybenzoate
CID 173224376
CID 172820816
CID 172820816
butyl benzoate;hexyl benzoate
CID 22163024

Frequently Asked Questions

What is the IUPAC name of benzoyl 2-pentoxycarbonyloxybenzenecarboperoxoate?
The IUPAC name of benzoyl 2-pentoxycarbonyloxybenzenecarboperoxoate (CID 53245067) is benzoyl 2-pentoxycarbonyloxybenzenecarboperoxoate.
What is the SMILES notation for benzoyl 2-pentoxycarbonyloxybenzenecarboperoxoate?
The canonical SMILES for benzoyl 2-pentoxycarbonyloxybenzenecarboperoxoate is CCCCCOC(=O)Oc1ccccc1C(=O)OOC(=O)c1ccccc1.
What is the InChIKey of benzoyl 2-pentoxycarbonyloxybenzenecarboperoxoate?
The InChIKey is OBMKTHMKUGCMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O7/c1-2-3-9-14-24-20(23)25-17-13-8-7-12-16(17)19(22)27-26-18(21)15-10-5-4-6-11-15/h4-8,10-13H,2-3,9,14H2,1H3.
What are the key properties of benzoyl 2-pentoxycarbonyloxybenzenecarboperoxoate?
benzoyl 2-pentoxycarbonyloxybenzenecarboperoxoate has a molecular weight of 372.37 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl 2-pentoxycarbonyloxybenzenecarboperoxoate is sourced from PubChem (CID 53245067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).