(2-benzoylperoxycarbonylphenyl) heptanoate

C21H22O6 — CID 53245008

IUPAC(2-benzoylperoxycarbonylphenyl) heptanoate
SMILESCCCCCCC(=O)Oc1ccccc1C(=O)OOC(=O)c1ccccc1
InChIInChI=1S/C21H22O6/c1-2-3-4-8-15-19(22)25-18-14-10-9-13-17(18)21(24)27-26-20(23)16-11-6-5-7-12-16/h5-7,9-14H,2-4,8,15H2,1H3
InChIKeyZBVMYHRDQWPUMD-UHFFFAOYSA-N
MW370.40 g/mol
LogP4.49
Rot. Bonds8

About (2-benzoylperoxycarbonylphenyl) heptanoate

(2-benzoylperoxycarbonylphenyl) heptanoate (PubChem CID 53245008) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is (2-benzoylperoxycarbonylphenyl) heptanoate.

Molecular Properties

Compound Name(2-benzoylperoxycarbonylphenyl) heptanoate
PubChem CID53245008
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name(2-benzoylperoxycarbonylphenyl) heptanoate
SMILESCCCCCCC(=O)Oc1ccccc1C(=O)OOC(=O)c1ccccc1
InChIInChI=1S/C21H22O6/c1-2-3-4-8-15-19(22)25-18-14-10-9-13-17(18)21(24)27-26-20(23)16-11-6-5-7-12-16/h5-7,9-14H,2-4,8,15H2,1H3
InChIKeyZBVMYHRDQWPUMD-UHFFFAOYSA-N
XLogP4.49
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[2-[2-(2-nonanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] nonanoate
CID 87310604
2-nonanoyloxybenzenecarboperoxoic acid
CID 141006695
dodecanoyl 2-dodecanoyloxybenzoate
CID 57293132
benzoyl 2-pentoxycarbonyloxybenzenecarboperoxoate
CID 53245067
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
benzoyl 2-butoxycarbonyloxybenzenecarboperoxoate
CID 53244808
[2-(2-aminoacetyl)phenyl] nonanoate
CID 18971010
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
hexadecanoyl benzoate
CID 57040691
octanoyl benzoate
CID 15556056
[2-(2-formylbenzoyl)phenyl] octanoate
CID 123151010
3-dodecanoyloxyphthalic acid
CID 139623871

Frequently Asked Questions

What is the IUPAC name of (2-benzoylperoxycarbonylphenyl) heptanoate?
The IUPAC name of (2-benzoylperoxycarbonylphenyl) heptanoate (CID 53245008) is (2-benzoylperoxycarbonylphenyl) heptanoate.
What is the SMILES notation for (2-benzoylperoxycarbonylphenyl) heptanoate?
The canonical SMILES for (2-benzoylperoxycarbonylphenyl) heptanoate is CCCCCCC(=O)Oc1ccccc1C(=O)OOC(=O)c1ccccc1.
What is the InChIKey of (2-benzoylperoxycarbonylphenyl) heptanoate?
The InChIKey is ZBVMYHRDQWPUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O6/c1-2-3-4-8-15-19(22)25-18-14-10-9-13-17(18)21(24)27-26-20(23)16-11-6-5-7-12-16/h5-7,9-14H,2-4,8,15H2,1H3.
What are the key properties of (2-benzoylperoxycarbonylphenyl) heptanoate?
(2-benzoylperoxycarbonylphenyl) heptanoate has a molecular weight of 370.40 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoylperoxycarbonylphenyl) heptanoate is sourced from PubChem (CID 53245008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).