ditetradecyl 4-[3,4-bis(tetradecoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate

C72H122O9 — CID 54102865

IUPACditetradecyl 4-[3,4-bis(tetradecoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate
SMILESCCCCCCCCCCCCCCOC(=O)c1ccc(-c2ccc(C(=O)OCCCCCCCCCCCCCC)c(O)c2C(=O)OCCCCCCCCCCCCCC)cc1C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C72H122O9/c1-5-9-13-17-21-25-29-33-37-41-45-49-57-78-69(74)64-54-53-62(61-66(64)71(76)80-59-51-47-43-39-35-31-27-23-19-15-11-7-3)63-55-56-65(70(75)79-58-50-46-42-38-34-30-26-22-18-14-10-6-2)68(73)67(63)72(77)81-60-52-48-44-40-36-32-28-24-20-16-12-8-4/h53-56,61,73H,5-52,57-60H2,1-4H3
InChIKeyNBSWQTIJMAOZAA-UHFFFAOYSA-N
MW1131.76 g/mol
LogP22.49
Rot. Bonds57

About ditetradecyl 4-[3,4-bis(tetradecoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate

ditetradecyl 4-[3,4-bis(tetradecoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate (PubChem CID 54102865) has the molecular formula C72H122O9 and a molecular weight of 1131.76 g/mol. Its IUPAC name is ditetradecyl 4-[3,4-bis(tetradecoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Nameditetradecyl 4-[3,4-bis(tetradecoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate
PubChem CID54102865
Molecular FormulaC72H122O9
Molecular Weight1131.76 g/mol
Exact Mass1130.91
IUPAC Nameditetradecyl 4-[3,4-bis(tetradecoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate
SMILESCCCCCCCCCCCCCCOC(=O)c1ccc(-c2ccc(C(=O)OCCCCCCCCCCCCCC)c(O)c2C(=O)OCCCCCCCCCCCCCC)cc1C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C72H122O9/c1-5-9-13-17-21-25-29-33-37-41-45-49-57-78-69(74)64-54-53-62(61-66(64)71(76)80-59-51-47-43-39-35-31-27-23-19-15-11-7-3)63-55-56-65(70(75)79-58-50-46-42-38-34-30-26-22-18-14-10-6-2)68(73)67(63)72(77)81-60-52-48-44-40-36-32-28-24-20-16-12-8-4/h53-56,61,73H,5-52,57-60H2,1-4H3
InChIKeyNBSWQTIJMAOZAA-UHFFFAOYSA-N
XLogP22.49
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds57
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001131.76
LogP ≤ 522.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,1'-biphenyl;dinonyl 4-[3,4-bis(nonoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate
CID 88696688
1,1'-biphenyl;dioctyl 4-[3,4-bis(octoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate
CID 88696689
1,1'-biphenyl;didodecyl 4-[3,4-bis(dodecoxycarbonyl)phenyl]-3-sulfanylbenzene-1,2-dicarboxylate
CID 88696853
2-O-heptyl 1-O-(2-methylhexyl) 3-[4-heptoxycarbonyl-3-(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate
CID 101318453
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223
tetraundecyl benzene-1,2,3,4-tetracarboxylate
CID 141409401
1,1'-biphenyl;bis(2-ethylhexyl) 4-[3,4-bis(2-ethylhexoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate
CID 88696802
tritetradecyl benzene-1,2,4-tricarboxylate
CID 69497477
trioctyl benzene-1,2,4-tricarboxylate
CID 174762560
hexadecyl 2,3-dihydroxybenzoate
CID 14177662
pentadecyl 2,3-dihydroxybenzoate
CID 154094059
triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate
CID 517693

Frequently Asked Questions

What is the IUPAC name of ditetradecyl 4-[3,4-bis(tetradecoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate?
The IUPAC name of ditetradecyl 4-[3,4-bis(tetradecoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate (CID 54102865) is ditetradecyl 4-[3,4-bis(tetradecoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate.
What is the SMILES notation for ditetradecyl 4-[3,4-bis(tetradecoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate?
The canonical SMILES for ditetradecyl 4-[3,4-bis(tetradecoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate is CCCCCCCCCCCCCCOC(=O)c1ccc(-c2ccc(C(=O)OCCCCCCCCCCCCCC)c(O)c2C(=O)OCCCCCCCCCCCCCC)cc1C(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of ditetradecyl 4-[3,4-bis(tetradecoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate?
The InChIKey is NBSWQTIJMAOZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H122O9/c1-5-9-13-17-21-25-29-33-37-41-45-49-57-78-69(74)64-54-53-62(61-66(64)71(76)80-59-51-47-43-39-35-31-27-23-19-15-11-7-3)63-55-56-65(70(75)79-58-50-46-42-38-34-30-26-22-18-14-10-6-2)68(73)67(63)72(77)81-60-52-48-44-40-36-32-28-24-20-16-12-8-4/h53-56,61,73H,5-52,57-60H2,1-4H3.
What are the key properties of ditetradecyl 4-[3,4-bis(tetradecoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate?
ditetradecyl 4-[3,4-bis(tetradecoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate has a molecular weight of 1131.76 g/mol, XLogP of 22.49, 57 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditetradecyl 4-[3,4-bis(tetradecoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 54102865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).