[2,3-bis(2-pentoxycarbonyloxyoctanoyl)benzoyl] 2,3-bis(2-pentoxycarbonyloxyoctanoyl)benzenecarboperoxoate

C70H106O20 — CID 89454758

IUPAC[2,3-bis(2-pentoxycarbonyloxyoctanoyl)benzoyl] 2,3-bis(2-pentoxycarbonyloxyoctanoyl)benzenecarboperoxoate
SMILESCCCCCCC(OC(=O)OCCCCC)C(=O)c1cccc(C(=O)OOC(=O)c2cccc(C(=O)C(CCCCCC)OC(=O)OCCCCC)c2C(=O)C(CCCCCC)OC(=O)OCCCCC)c1C(=O)C(CCCCCC)OC(=O)OCCCCC
InChIInChI=1S/C70H106O20/c1-9-17-25-29-43-55(85-67(77)81-47-33-21-13-5)61(71)51-39-37-41-53(59(51)63(73)57(45-31-27-19-11-3)87-69(79)83-49-35-23-15-7)65(75)89-90-66(76)54-42-38-40-52(62(72)56(44-30-26-18-10-2)86-68(78)82-48-34-22-14-6)60(54)64(74)58(46-32-28-20-12-4)88-70(80)84-50-36-24-16-8/h37-42,55-58H,9-36,43-50H2,1-8H3
InChIKeyWAVQRIPLSFHXAW-UHFFFAOYSA-N
MW1267.60 g/mol
LogP18.08
Rot. Bonds50

About [2,3-bis(2-pentoxycarbonyloxyoctanoyl)benzoyl] 2,3-bis(2-pentoxycarbonyloxyoctanoyl)benzenecarboperoxoate

[2,3-bis(2-pentoxycarbonyloxyoctanoyl)benzoyl] 2,3-bis(2-pentoxycarbonyloxyoctanoyl)benzenecarboperoxoate (PubChem CID 89454758) has the molecular formula C70H106O20 and a molecular weight of 1267.60 g/mol. Its IUPAC name is [2,3-bis(2-pentoxycarbonyloxyoctanoyl)benzoyl] 2,3-bis(2-pentoxycarbonyloxyoctanoyl)benzenecarboperoxoate.

Molecular Properties

Compound Name[2,3-bis(2-pentoxycarbonyloxyoctanoyl)benzoyl] 2,3-bis(2-pentoxycarbonyloxyoctanoyl)benzenecarboperoxoate
PubChem CID89454758
Molecular FormulaC70H106O20
Molecular Weight1267.60 g/mol
Exact Mass1266.73
IUPAC Name[2,3-bis(2-pentoxycarbonyloxyoctanoyl)benzoyl] 2,3-bis(2-pentoxycarbonyloxyoctanoyl)benzenecarboperoxoate
SMILESCCCCCCC(OC(=O)OCCCCC)C(=O)c1cccc(C(=O)OOC(=O)c2cccc(C(=O)C(CCCCCC)OC(=O)OCCCCC)c2C(=O)C(CCCCCC)OC(=O)OCCCCC)c1C(=O)C(CCCCCC)OC(=O)OCCCCC
InChIInChI=1S/C70H106O20/c1-9-17-25-29-43-55(85-67(77)81-47-33-21-13-5)61(71)51-39-37-41-53(59(51)63(73)57(45-31-27-19-11-3)87-69(79)83-49-35-23-15-7)65(75)89-90-66(76)54-42-38-40-52(62(72)56(44-30-26-18-10-2)86-68(78)82-48-34-22-14-6)60(54)64(74)58(46-32-28-20-12-4)88-70(80)84-50-36-24-16-8/h37-42,55-58H,9-36,43-50H2,1-8H3
InChIKeyWAVQRIPLSFHXAW-UHFFFAOYSA-N
XLogP18.08
TPSA263.00 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds50
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001267.60
LogP ≤ 518.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[1-[3-[2,3-bis[2-(2-ethylbutanoyloxy)octanoyl]benzoyl]peroxycarbonyl-2-[2-(2-ethylbutanoyloxy)octanoyl]phenyl]-1-oxooctan-2-yl] 2-ethylbutanoate
CID 89454801
[2,3-bis(2-butan-2-yloxycarbonyloxyoctanoyl)benzoyl] 2,3-bis(2-butan-2-yloxycarbonyloxyoctanoyl)benzenecarboperoxoate
CID 89454824
triicosyl benzene-1,2,3-tricarboxylate
CID 90768714
dihexyl 3-hydroxybenzene-1,2-dicarboxylate
CID 151135672
bis(4-octyldodecyl) benzene-1,2-dicarboxylate
CID 57296584
2-O-hexadecan-8-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 142660148
3-octoxycarbonylphthalic acid
CID 141109904
dioctyl 3-ethylbenzene-1,2-dicarboxylate
CID 138733910
benzoyl 2-pentoxycarbonyloxybenzenecarboperoxoate
CID 53245067
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599

Frequently Asked Questions

What is the IUPAC name of [2,3-bis(2-pentoxycarbonyloxyoctanoyl)benzoyl] 2,3-bis(2-pentoxycarbonyloxyoctanoyl)benzenecarboperoxoate?
The IUPAC name of [2,3-bis(2-pentoxycarbonyloxyoctanoyl)benzoyl] 2,3-bis(2-pentoxycarbonyloxyoctanoyl)benzenecarboperoxoate (CID 89454758) is [2,3-bis(2-pentoxycarbonyloxyoctanoyl)benzoyl] 2,3-bis(2-pentoxycarbonyloxyoctanoyl)benzenecarboperoxoate.
What is the SMILES notation for [2,3-bis(2-pentoxycarbonyloxyoctanoyl)benzoyl] 2,3-bis(2-pentoxycarbonyloxyoctanoyl)benzenecarboperoxoate?
The canonical SMILES for [2,3-bis(2-pentoxycarbonyloxyoctanoyl)benzoyl] 2,3-bis(2-pentoxycarbonyloxyoctanoyl)benzenecarboperoxoate is CCCCCCC(OC(=O)OCCCCC)C(=O)c1cccc(C(=O)OOC(=O)c2cccc(C(=O)C(CCCCCC)OC(=O)OCCCCC)c2C(=O)C(CCCCCC)OC(=O)OCCCCC)c1C(=O)C(CCCCCC)OC(=O)OCCCCC.
What is the InChIKey of [2,3-bis(2-pentoxycarbonyloxyoctanoyl)benzoyl] 2,3-bis(2-pentoxycarbonyloxyoctanoyl)benzenecarboperoxoate?
The InChIKey is WAVQRIPLSFHXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H106O20/c1-9-17-25-29-43-55(85-67(77)81-47-33-21-13-5)61(71)51-39-37-41-53(59(51)63(73)57(45-31-27-19-11-3)87-69(79)83-49-35-23-15-7)65(75)89-90-66(76)54-42-38-40-52(62(72)56(44-30-26-18-10-2)86-68(78)82-48-34-22-14-6)60(54)64(74)58(46-32-28-20-12-4)88-70(80)84-50-36-24-16-8/h37-42,55-58H,9-36,43-50H2,1-8H3.
What are the key properties of [2,3-bis(2-pentoxycarbonyloxyoctanoyl)benzoyl] 2,3-bis(2-pentoxycarbonyloxyoctanoyl)benzenecarboperoxoate?
[2,3-bis(2-pentoxycarbonyloxyoctanoyl)benzoyl] 2,3-bis(2-pentoxycarbonyloxyoctanoyl)benzenecarboperoxoate has a molecular weight of 1267.60 g/mol, XLogP of 18.08, 50 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(2-pentoxycarbonyloxyoctanoyl)benzoyl] 2,3-bis(2-pentoxycarbonyloxyoctanoyl)benzenecarboperoxoate is sourced from PubChem (CID 89454758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).