dodecyl 4-[2-[4-[4-[2-(4-dodecoxycarbonylphenyl)-2-oxoacetyl]benzoyl]oxycarbonylphenyl]-2-oxoacetyl]benzoate

C56H66O11 — CID 57191655

IUPACdodecyl 4-[2-[4-[4-[2-(4-dodecoxycarbonylphenyl)-2-oxoacetyl]benzoyl]oxycarbonylphenyl]-2-oxoacetyl]benzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(C(=O)C(=O)c2ccc(C(=O)OC(=O)c3ccc(C(=O)C(=O)c4ccc(C(=O)OCCCCCCCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C56H66O11/c1-3-5-7-9-11-13-15-17-19-21-39-65-53(61)45-31-23-41(24-32-45)49(57)51(59)43-27-35-47(36-28-43)55(63)67-56(64)48-37-29-44(30-38-48)52(60)50(58)42-25-33-46(34-26-42)54(62)66-40-22-20-18-16-14-12-10-8-6-4-2/h23-38H,3-22,39-40H2,1-2H3
InChIKeyIYTDGROHZOPIJN-UHFFFAOYSA-N
MW915.13 g/mol
LogP12.97
Rot. Bonds32

About dodecyl 4-[2-[4-[4-[2-(4-dodecoxycarbonylphenyl)-2-oxoacetyl]benzoyl]oxycarbonylphenyl]-2-oxoacetyl]benzoate

dodecyl 4-[2-[4-[4-[2-(4-dodecoxycarbonylphenyl)-2-oxoacetyl]benzoyl]oxycarbonylphenyl]-2-oxoacetyl]benzoate (PubChem CID 57191655) has the molecular formula C56H66O11 and a molecular weight of 915.13 g/mol. Its IUPAC name is dodecyl 4-[2-[4-[4-[2-(4-dodecoxycarbonylphenyl)-2-oxoacetyl]benzoyl]oxycarbonylphenyl]-2-oxoacetyl]benzoate.

Molecular Properties

Compound Namedodecyl 4-[2-[4-[4-[2-(4-dodecoxycarbonylphenyl)-2-oxoacetyl]benzoyl]oxycarbonylphenyl]-2-oxoacetyl]benzoate
PubChem CID57191655
Molecular FormulaC56H66O11
Molecular Weight915.13 g/mol
Exact Mass914.46
IUPAC Namedodecyl 4-[2-[4-[4-[2-(4-dodecoxycarbonylphenyl)-2-oxoacetyl]benzoyl]oxycarbonylphenyl]-2-oxoacetyl]benzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(C(=O)C(=O)c2ccc(C(=O)OC(=O)c3ccc(C(=O)C(=O)c4ccc(C(=O)OCCCCCCCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C56H66O11/c1-3-5-7-9-11-13-15-17-19-21-39-65-53(61)45-31-23-41(24-32-45)49(57)51(59)43-27-35-47(36-28-43)55(63)67-56(64)48-37-29-44(30-38-48)52(60)50(58)42-25-33-46(34-26-42)54(62)66-40-22-20-18-16-14-12-10-8-6-4-2/h23-38H,3-22,39-40H2,1-2H3
InChIKeyIYTDGROHZOPIJN-UHFFFAOYSA-N
XLogP12.97
TPSA164.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds32
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.13
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
triacontyl 4-methylbenzoate
CID 151561667
tetradecyl 4-aminobenzoate
CID 66970570
hexadecyl 4-iodobenzoate
CID 68623259
butane;docosyl 4-hydroxybenzoate
CID 175271638
octadecyl 4-bromobenzoate
CID 543643
hexyl benzoate
CID 23235
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
icosyl 4-methoxybenzoate
CID 71438594

Frequently Asked Questions

What is the IUPAC name of dodecyl 4-[2-[4-[4-[2-(4-dodecoxycarbonylphenyl)-2-oxoacetyl]benzoyl]oxycarbonylphenyl]-2-oxoacetyl]benzoate?
The IUPAC name of dodecyl 4-[2-[4-[4-[2-(4-dodecoxycarbonylphenyl)-2-oxoacetyl]benzoyl]oxycarbonylphenyl]-2-oxoacetyl]benzoate (CID 57191655) is dodecyl 4-[2-[4-[4-[2-(4-dodecoxycarbonylphenyl)-2-oxoacetyl]benzoyl]oxycarbonylphenyl]-2-oxoacetyl]benzoate.
What is the SMILES notation for dodecyl 4-[2-[4-[4-[2-(4-dodecoxycarbonylphenyl)-2-oxoacetyl]benzoyl]oxycarbonylphenyl]-2-oxoacetyl]benzoate?
The canonical SMILES for dodecyl 4-[2-[4-[4-[2-(4-dodecoxycarbonylphenyl)-2-oxoacetyl]benzoyl]oxycarbonylphenyl]-2-oxoacetyl]benzoate is CCCCCCCCCCCCOC(=O)c1ccc(C(=O)C(=O)c2ccc(C(=O)OC(=O)c3ccc(C(=O)C(=O)c4ccc(C(=O)OCCCCCCCCCCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of dodecyl 4-[2-[4-[4-[2-(4-dodecoxycarbonylphenyl)-2-oxoacetyl]benzoyl]oxycarbonylphenyl]-2-oxoacetyl]benzoate?
The InChIKey is IYTDGROHZOPIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H66O11/c1-3-5-7-9-11-13-15-17-19-21-39-65-53(61)45-31-23-41(24-32-45)49(57)51(59)43-27-35-47(36-28-43)55(63)67-56(64)48-37-29-44(30-38-48)52(60)50(58)42-25-33-46(34-26-42)54(62)66-40-22-20-18-16-14-12-10-8-6-4-2/h23-38H,3-22,39-40H2,1-2H3.
What are the key properties of dodecyl 4-[2-[4-[4-[2-(4-dodecoxycarbonylphenyl)-2-oxoacetyl]benzoyl]oxycarbonylphenyl]-2-oxoacetyl]benzoate?
dodecyl 4-[2-[4-[4-[2-(4-dodecoxycarbonylphenyl)-2-oxoacetyl]benzoyl]oxycarbonylphenyl]-2-oxoacetyl]benzoate has a molecular weight of 915.13 g/mol, XLogP of 12.97, 32 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 4-[2-[4-[4-[2-(4-dodecoxycarbonylphenyl)-2-oxoacetyl]benzoyl]oxycarbonylphenyl]-2-oxoacetyl]benzoate is sourced from PubChem (CID 57191655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).