[2-[2-[2-(2-nonanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] nonanoate

C46H50O10 — CID 87310604

IUPAC[2-[2-[2-(2-nonanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] nonanoate
SMILESCCCCCCCCC(=O)Oc1ccccc1C(=O)c1ccccc1C(=O)OOC(=O)c1ccccc1C(=O)c1ccccc1OC(=O)CCCCCCCC
InChIInChI=1S/C46H50O10/c1-3-5-7-9-11-13-31-41(47)53-39-29-21-19-27-37(39)43(49)33-23-15-17-25-35(33)45(51)55-56-46(52)36-26-18-16-24-34(36)44(50)38-28-20-22-30-40(38)54-42(48)32-14-12-10-8-6-4-2/h15-30H,3-14,31-32H2,1-2H3
InChIKeyCBEAEZVFIBNRSX-UHFFFAOYSA-N
MW762.90 g/mol
LogP10.39
Rot. Bonds22

About [2-[2-[2-(2-nonanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] nonanoate

[2-[2-[2-(2-nonanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] nonanoate (PubChem CID 87310604) has the molecular formula C46H50O10 and a molecular weight of 762.90 g/mol. Its IUPAC name is [2-[2-[2-(2-nonanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] nonanoate.

Molecular Properties

Compound Name[2-[2-[2-(2-nonanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] nonanoate
PubChem CID87310604
Molecular FormulaC46H50O10
Molecular Weight762.90 g/mol
Exact Mass762.34
IUPAC Name[2-[2-[2-(2-nonanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] nonanoate
SMILESCCCCCCCCC(=O)Oc1ccccc1C(=O)c1ccccc1C(=O)OOC(=O)c1ccccc1C(=O)c1ccccc1OC(=O)CCCCCCCC
InChIInChI=1S/C46H50O10/c1-3-5-7-9-11-13-31-41(47)53-39-29-21-19-27-37(39)43(49)33-23-15-17-25-35(33)45(51)55-56-46(52)36-26-18-16-24-34(36)44(50)38-28-20-22-30-40(38)54-42(48)32-14-12-10-8-6-4-2/h15-30H,3-14,31-32H2,1-2H3
InChIKeyCBEAEZVFIBNRSX-UHFFFAOYSA-N
XLogP10.39
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.90
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-benzoylperoxycarbonylphenyl) heptanoate
CID 53245008
2-nonanoyloxybenzenecarboperoxoic acid
CID 141006695
dodecanoyl 2-dodecanoyloxybenzoate
CID 57293132
[2-(2-formylbenzoyl)phenyl] octanoate
CID 123151010
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[4-octanoyl-2-[2-[2-(5-octanoyl-2-propanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] propanoate
CID 89454804
[2-(2-butanoyloxybenzoyl)phenyl] butanoate
CID 139701045
[2-(2-aminoacetyl)phenyl] nonanoate
CID 18971010
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
3-dodecanoyloxyphthalic acid
CID 139623871
(2-propan-2-yloxyphenyl) octanoate
CID 573469
[2-(3,4,5-tribromo-1H-pyrrole-2-carbonyl)phenyl] heptanoate
CID 14599975

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-(2-nonanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] nonanoate?
The IUPAC name of [2-[2-[2-(2-nonanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] nonanoate (CID 87310604) is [2-[2-[2-(2-nonanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] nonanoate.
What is the SMILES notation for [2-[2-[2-(2-nonanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] nonanoate?
The canonical SMILES for [2-[2-[2-(2-nonanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] nonanoate is CCCCCCCCC(=O)Oc1ccccc1C(=O)c1ccccc1C(=O)OOC(=O)c1ccccc1C(=O)c1ccccc1OC(=O)CCCCCCCC.
What is the InChIKey of [2-[2-[2-(2-nonanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] nonanoate?
The InChIKey is CBEAEZVFIBNRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50O10/c1-3-5-7-9-11-13-31-41(47)53-39-29-21-19-27-37(39)43(49)33-23-15-17-25-35(33)45(51)55-56-46(52)36-26-18-16-24-34(36)44(50)38-28-20-22-30-40(38)54-42(48)32-14-12-10-8-6-4-2/h15-30H,3-14,31-32H2,1-2H3.
What are the key properties of [2-[2-[2-(2-nonanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] nonanoate?
[2-[2-[2-(2-nonanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] nonanoate has a molecular weight of 762.90 g/mol, XLogP of 10.39, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-(2-nonanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] nonanoate is sourced from PubChem (CID 87310604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).