(2-heptoxycarbonyloxy-5-octanoylbenzoyl) 2-heptoxycarbonyloxy-5-octanoylbenzenecarboperoxoate

C46H66O12 — CID 53253041

IUPAC(2-heptoxycarbonyloxy-5-octanoylbenzoyl) 2-heptoxycarbonyloxy-5-octanoylbenzenecarboperoxoate
SMILESCCCCCCCOC(=O)Oc1ccc(C(=O)CCCCCCC)cc1C(=O)OOC(=O)c1cc(C(=O)CCCCCCC)ccc1OC(=O)OCCCCCCC
InChIInChI=1S/C46H66O12/c1-5-9-13-17-21-25-39(47)35-27-29-41(55-45(51)53-31-23-19-15-11-7-3)37(33-35)43(49)57-58-44(50)38-34-36(40(48)26-22-18-14-10-6-2)28-30-42(38)56-46(52)54-32-24-20-16-12-8-4/h27-30,33-34H,5-26,31-32H2,1-4H3
InChIKeyJIXFCCNYJUVBSZ-UHFFFAOYSA-N
MW811.02 g/mol
LogP12.67
Rot. Bonds30

About (2-heptoxycarbonyloxy-5-octanoylbenzoyl) 2-heptoxycarbonyloxy-5-octanoylbenzenecarboperoxoate

(2-heptoxycarbonyloxy-5-octanoylbenzoyl) 2-heptoxycarbonyloxy-5-octanoylbenzenecarboperoxoate (PubChem CID 53253041) has the molecular formula C46H66O12 and a molecular weight of 811.02 g/mol. Its IUPAC name is (2-heptoxycarbonyloxy-5-octanoylbenzoyl) 2-heptoxycarbonyloxy-5-octanoylbenzenecarboperoxoate.

Molecular Properties

Compound Name(2-heptoxycarbonyloxy-5-octanoylbenzoyl) 2-heptoxycarbonyloxy-5-octanoylbenzenecarboperoxoate
PubChem CID53253041
Molecular FormulaC46H66O12
Molecular Weight811.02 g/mol
Exact Mass810.46
IUPAC Name(2-heptoxycarbonyloxy-5-octanoylbenzoyl) 2-heptoxycarbonyloxy-5-octanoylbenzenecarboperoxoate
SMILESCCCCCCCOC(=O)Oc1ccc(C(=O)CCCCCCC)cc1C(=O)OOC(=O)c1cc(C(=O)CCCCCCC)ccc1OC(=O)OCCCCCCC
InChIInChI=1S/C46H66O12/c1-5-9-13-17-21-25-39(47)35-27-29-41(55-45(51)53-31-23-19-15-11-7-3)37(33-35)43(49)57-58-44(50)38-34-36(40(48)26-22-18-14-10-6-2)28-30-42(38)56-46(52)54-32-24-20-16-12-8-4/h27-30,33-34H,5-26,31-32H2,1-4H3
InChIKeyJIXFCCNYJUVBSZ-UHFFFAOYSA-N
XLogP12.67
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.02
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-ethoxycarbonyloxy-5-octanoylbenzenecarboperoxoate
CID 53253035
[2-[2-(3-methylbutanoyloxy)-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 3-methylbutanoate
CID 53252720
[2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 2-(1-adamantyl)acetate
CID 53252900
[4-octanoyl-2-[2-[2-(5-octanoyl-2-propanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] propanoate
CID 89454804
[2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzoyl] 2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzenecarboperoxoate
CID 89454852
benzoyl 2-pentoxycarbonyloxybenzenecarboperoxoate
CID 53245067
benzoyl 2-butoxycarbonyloxybenzenecarboperoxoate
CID 53244808
[2-[2-[2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]benzoyl]peroxycarbonylbenzoyl]-4-octanoylphenyl] 2-(1-adamantyl)acetate
CID 89454925
benzoyl 2-(3-ethyl-4-oxononan-5-yl)oxy-5-octanoylbenzenecarboperoxoate
CID 174668186
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-(3-bromo-4-propoxyphenyl)nonan-1-one
CID 104657071
tritetradecyl benzene-1,2,4-tricarboxylate
CID 69497477

Frequently Asked Questions

What is the IUPAC name of (2-heptoxycarbonyloxy-5-octanoylbenzoyl) 2-heptoxycarbonyloxy-5-octanoylbenzenecarboperoxoate?
The IUPAC name of (2-heptoxycarbonyloxy-5-octanoylbenzoyl) 2-heptoxycarbonyloxy-5-octanoylbenzenecarboperoxoate (CID 53253041) is (2-heptoxycarbonyloxy-5-octanoylbenzoyl) 2-heptoxycarbonyloxy-5-octanoylbenzenecarboperoxoate.
What is the SMILES notation for (2-heptoxycarbonyloxy-5-octanoylbenzoyl) 2-heptoxycarbonyloxy-5-octanoylbenzenecarboperoxoate?
The canonical SMILES for (2-heptoxycarbonyloxy-5-octanoylbenzoyl) 2-heptoxycarbonyloxy-5-octanoylbenzenecarboperoxoate is CCCCCCCOC(=O)Oc1ccc(C(=O)CCCCCCC)cc1C(=O)OOC(=O)c1cc(C(=O)CCCCCCC)ccc1OC(=O)OCCCCCCC.
What is the InChIKey of (2-heptoxycarbonyloxy-5-octanoylbenzoyl) 2-heptoxycarbonyloxy-5-octanoylbenzenecarboperoxoate?
The InChIKey is JIXFCCNYJUVBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H66O12/c1-5-9-13-17-21-25-39(47)35-27-29-41(55-45(51)53-31-23-19-15-11-7-3)37(33-35)43(49)57-58-44(50)38-34-36(40(48)26-22-18-14-10-6-2)28-30-42(38)56-46(52)54-32-24-20-16-12-8-4/h27-30,33-34H,5-26,31-32H2,1-4H3.
What are the key properties of (2-heptoxycarbonyloxy-5-octanoylbenzoyl) 2-heptoxycarbonyloxy-5-octanoylbenzenecarboperoxoate?
(2-heptoxycarbonyloxy-5-octanoylbenzoyl) 2-heptoxycarbonyloxy-5-octanoylbenzenecarboperoxoate has a molecular weight of 811.02 g/mol, XLogP of 12.67, 30 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2-heptoxycarbonyloxy-5-octanoylbenzoyl) 2-heptoxycarbonyloxy-5-octanoylbenzenecarboperoxoate is sourced from PubChem (CID 53253041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).