[1-[3-[2,3-bis[2-(2-ethylbutanoyloxy)octanoyl]benzoyl]peroxycarbonyl-2-[2-(2-ethylbutanoyloxy)octanoyl]phenyl]-1-oxooctan-2-yl] 2-ethylbutanoate

C70H106O16 — CID 89454801

IUPAC[1-[3-[2,3-bis[2-(2-ethylbutanoyloxy)octanoyl]benzoyl]peroxycarbonyl-2-[2-(2-ethylbutanoyloxy)octanoyl]phenyl]-1-oxooctan-2-yl] 2-ethylbutanoate
SMILESCCCCCCC(OC(=O)C(CC)CC)C(=O)c1cccc(C(=O)OOC(=O)c2cccc(C(=O)C(CCCCCC)OC(=O)C(CC)CC)c2C(=O)C(CCCCCC)OC(=O)C(CC)CC)c1C(=O)C(CCCCCC)OC(=O)C(CC)CC
InChIInChI=1S/C70H106O16/c1-13-25-29-33-43-55(81-65(75)47(17-5)18-6)61(71)51-39-37-41-53(59(51)63(73)57(45-35-31-27-15-3)83-67(77)49(21-9)22-10)69(79)85-86-70(80)54-42-38-40-52(62(72)56(44-34-30-26-14-2)82-66(76)48(19-7)20-8)60(54)64(74)58(46-36-32-28-16-4)84-68(78)50(23-11)24-12/h37-42,47-50,55-58H,13-36,43-46H2,1-12H3
InChIKeyBJVYXXBBEKFEEW-UHFFFAOYSA-N
MW1203.60 g/mol
LogP16.62
Rot. Bonds46

About [1-[3-[2,3-bis[2-(2-ethylbutanoyloxy)octanoyl]benzoyl]peroxycarbonyl-2-[2-(2-ethylbutanoyloxy)octanoyl]phenyl]-1-oxooctan-2-yl] 2-ethylbutanoate

[1-[3-[2,3-bis[2-(2-ethylbutanoyloxy)octanoyl]benzoyl]peroxycarbonyl-2-[2-(2-ethylbutanoyloxy)octanoyl]phenyl]-1-oxooctan-2-yl] 2-ethylbutanoate (PubChem CID 89454801) has the molecular formula C70H106O16 and a molecular weight of 1203.60 g/mol. Its IUPAC name is [1-[3-[2,3-bis[2-(2-ethylbutanoyloxy)octanoyl]benzoyl]peroxycarbonyl-2-[2-(2-ethylbutanoyloxy)octanoyl]phenyl]-1-oxooctan-2-yl] 2-ethylbutanoate.

Molecular Properties

Compound Name[1-[3-[2,3-bis[2-(2-ethylbutanoyloxy)octanoyl]benzoyl]peroxycarbonyl-2-[2-(2-ethylbutanoyloxy)octanoyl]phenyl]-1-oxooctan-2-yl] 2-ethylbutanoate
PubChem CID89454801
Molecular FormulaC70H106O16
Molecular Weight1203.60 g/mol
Exact Mass1202.75
IUPAC Name[1-[3-[2,3-bis[2-(2-ethylbutanoyloxy)octanoyl]benzoyl]peroxycarbonyl-2-[2-(2-ethylbutanoyloxy)octanoyl]phenyl]-1-oxooctan-2-yl] 2-ethylbutanoate
SMILESCCCCCCC(OC(=O)C(CC)CC)C(=O)c1cccc(C(=O)OOC(=O)c2cccc(C(=O)C(CCCCCC)OC(=O)C(CC)CC)c2C(=O)C(CCCCCC)OC(=O)C(CC)CC)c1C(=O)C(CCCCCC)OC(=O)C(CC)CC
InChIInChI=1S/C70H106O16/c1-13-25-29-33-43-55(81-65(75)47(17-5)18-6)61(71)51-39-37-41-53(59(51)63(73)57(45-35-31-27-15-3)83-67(77)49(21-9)22-10)69(79)85-86-70(80)54-42-38-40-52(62(72)56(44-34-30-26-14-2)82-66(76)48(19-7)20-8)60(54)64(74)58(46-36-32-28-16-4)84-68(78)50(23-11)24-12/h37-42,47-50,55-58H,13-36,43-46H2,1-12H3
InChIKeyBJVYXXBBEKFEEW-UHFFFAOYSA-N
XLogP16.62
TPSA226.08 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds46
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001203.60
LogP ≤ 516.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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'}

Analyze [1-[3-[2,3-bis[2-(2-ethylbutanoyloxy)octanoyl]benzoyl]peroxycarbonyl-2-[2-(2-ethylbutanoyloxy)octanoyl]phenyl]-1-oxooctan-2-yl] 2-ethylbutanoate with MolForge

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Related Compounds

[2,3-bis(2-pentoxycarbonyloxyoctanoyl)benzoyl] 2,3-bis(2-pentoxycarbonyloxyoctanoyl)benzenecarboperoxoate
CID 89454758
[2,3-bis(2-butan-2-yloxycarbonyloxyoctanoyl)benzoyl] 2,3-bis(2-butan-2-yloxycarbonyloxyoctanoyl)benzenecarboperoxoate
CID 89454824
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
triicosyl benzene-1,2,3-tricarboxylate
CID 90768714
bis(4-octyldodecyl) benzene-1,2-dicarboxylate
CID 57296584
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
2-O-octan-3-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720849
[2-[2-[2-(2-nonanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] nonanoate
CID 87310604

Frequently Asked Questions

What is the IUPAC name of [1-[3-[2,3-bis[2-(2-ethylbutanoyloxy)octanoyl]benzoyl]peroxycarbonyl-2-[2-(2-ethylbutanoyloxy)octanoyl]phenyl]-1-oxooctan-2-yl] 2-ethylbutanoate?
The IUPAC name of [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) is [1-[3-[2,3-bis[2-(2-ethylbutanoyloxy)octanoyl]benzoyl]peroxycarbonyl-2-[2-(2-ethylbutanoyloxy)octanoyl]phenyl]-1-oxooctan-2-yl] 2-ethylbutanoate.
What is the SMILES notation for [1-[3-[2,3-bis[2-(2-ethylbutanoyloxy)octanoyl]benzoyl]peroxycarbonyl-2-[2-(2-ethylbutanoyloxy)octanoyl]phenyl]-1-oxooctan-2-yl] 2-ethylbutanoate?
The canonical SMILES for [1-[3-[2,3-bis[2-(2-ethylbutanoyloxy)octanoyl]benzoyl]peroxycarbonyl-2-[2-(2-ethylbutanoyloxy)octanoyl]phenyl]-1-oxooctan-2-yl] 2-ethylbutanoate is CCCCCCC(OC(=O)C(CC)CC)C(=O)c1cccc(C(=O)OOC(=O)c2cccc(C(=O)C(CCCCCC)OC(=O)C(CC)CC)c2C(=O)C(CCCCCC)OC(=O)C(CC)CC)c1C(=O)C(CCCCCC)OC(=O)C(CC)CC.
What is the InChIKey of [1-[3-[2,3-bis[2-(2-ethylbutanoyloxy)octanoyl]benzoyl]peroxycarbonyl-2-[2-(2-ethylbutanoyloxy)octanoyl]phenyl]-1-oxooctan-2-yl] 2-ethylbutanoate?
The InChIKey is BJVYXXBBEKFEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H106O16/c1-13-25-29-33-43-55(81-65(75)47(17-5)18-6)61(71)51-39-37-41-53(59(51)63(73)57(45-35-31-27-15-3)83-67(77)49(21-9)22-10)69(79)85-86-70(80)54-42-38-40-52(62(72)56(44-34-30-26-14-2)82-66(76)48(19-7)20-8)60(54)64(74)58(46-36-32-28-16-4)84-68(78)50(23-11)24-12/h37-42,47-50,55-58H,13-36,43-46H2,1-12H3.
What are the key properties of [1-[3-[2,3-bis[2-(2-ethylbutanoyloxy)octanoyl]benzoyl]peroxycarbonyl-2-[2-(2-ethylbutanoyloxy)octanoyl]phenyl]-1-oxooctan-2-yl] 2-ethylbutanoate?
[1-[3-[2,3-bis[2-(2-ethylbutanoyloxy)octanoyl]benzoyl]peroxycarbonyl-2-[2-(2-ethylbutanoyloxy)octanoyl]phenyl]-1-oxooctan-2-yl] 2-ethylbutanoate has a molecular weight of 1203.60 g/mol, XLogP of 16.62, 46 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[2,3-bis[2-(2-ethylbutanoyloxy)octanoyl]benzoyl]peroxycarbonyl-2-[2-(2-ethylbutanoyloxy)octanoyl]phenyl]-1-oxooctan-2-yl] 2-ethylbutanoate is sourced from PubChem (CID 89454801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).