2,9-bis[[3-[[3-tert-butyl-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]methyl]-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]methyl]-2,9-dimethyldecanedioic acid

C84H102O8 — CID 175857786

IUPAC2,9-bis[[3-[[3-tert-butyl-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]methyl]-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]methyl]-2,9-dimethyldecanedioic acid
SMILESCC(CCCCCCC(C)(Cc1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)c3ccccc3)c2)c(O)c(C(C)(C)c2ccccc2)c1)C(=O)O)(Cc1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)c3ccccc3)c2)c(O)c(C(C)(C)c2ccccc2)c1)C(=O)O
InChIInChI=1S/C84H102O8/c1-77(2,3)65-47-55(49-69(73(65)87)81(11,12)63-37-27-21-28-38-63)43-59-45-57(51-67(71(59)85)79(7,8)61-33-23-19-24-34-61)53-83(15,75(89)90)41-31-17-18-32-42-84(16,76(91)92)54-58-46-60(72(86)68(52-58)80(9,10)62-35-25-20-26-36-62)44-56-48-66(78(4,5)6)74(88)70(50-56)82(13,14)64-39-29-22-30-40-64/h19-30,33-40,45-52,85-88H,17-18,31-32,41-44,53-54H2,1-16H3,(H,89,90)(H,91,92)
InChIKeyPODISMKMCJBGAP-UHFFFAOYSA-N
MW1239.73 g/mol
LogP19.90
Rot. Bonds25

About 2,9-bis[[3-[[3-tert-butyl-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]methyl]-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]methyl]-2,9-dimethyldecanedioic acid

2,9-bis[[3-[[3-tert-butyl-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]methyl]-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]methyl]-2,9-dimethyldecanedioic acid (PubChem CID 175857786) has the molecular formula C84H102O8 and a molecular weight of 1239.73 g/mol. Its IUPAC name is 2,9-bis[[3-[[3-tert-butyl-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]methyl]-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]methyl]-2,9-dimethyldecanedioic acid.

Molecular Properties

Compound Name2,9-bis[[3-[[3-tert-butyl-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]methyl]-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]methyl]-2,9-dimethyldecanedioic acid
PubChem CID175857786
Molecular FormulaC84H102O8
Molecular Weight1239.73 g/mol
Exact Mass1238.76
IUPAC Name2,9-bis[[3-[[3-tert-butyl-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]methyl]-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]methyl]-2,9-dimethyldecanedioic acid
SMILESCC(CCCCCCC(C)(Cc1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)c3ccccc3)c2)c(O)c(C(C)(C)c2ccccc2)c1)C(=O)O)(Cc1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)c3ccccc3)c2)c(O)c(C(C)(C)c2ccccc2)c1)C(=O)O
InChIInChI=1S/C84H102O8/c1-77(2,3)65-47-55(49-69(73(65)87)81(11,12)63-37-27-21-28-38-63)43-59-45-57(51-67(71(59)85)79(7,8)61-33-23-19-24-34-61)53-83(15,75(89)90)41-31-17-18-32-42-84(16,76(91)92)54-58-46-60(72(86)68(52-58)80(9,10)62-35-25-20-26-36-62)44-56-48-66(78(4,5)6)74(88)70(50-56)82(13,14)64-39-29-22-30-40-64/h19-30,33-40,45-52,85-88H,17-18,31-32,41-44,53-54H2,1-16H3,(H,89,90)(H,91,92)
InChIKeyPODISMKMCJBGAP-UHFFFAOYSA-N
XLogP19.90
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001239.73
LogP ≤ 519.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,9-bis[[3-[[3-tert-butyl-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]methyl]-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]methyl]-2,9-dimethyldecanedioic acid with MolForge

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Related Compounds

2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-13-methyl-2-sulfanyltetradecanoic acid
CID 150119787
2-tert-butyl-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methylphenol
CID 3480834
2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylhenicosanoic acid
CID 57214564
2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-phenylpropanoic acid
CID 152546221
3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]-2-methylprop-2-enoic acid
CID 56992584
calcium;3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoic acid;hydride
CID 174104458
2,6-ditert-butyl-4-[[2-(dimethylamino)phenyl]methyl]phenol
CID 10640840
hexyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate
CID 175394053
2,6-ditert-butyl-4-[[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-phenylsulfanylphenyl]methyl]phenol
CID 58276202
2,6-dihydroxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid
CID 21413982
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2,3-triol
CID 139747892
2,4-ditert-butyl-6-[(4-tert-butylphenyl)methyl]phenol
CID 11792333

Frequently Asked Questions

What is the IUPAC name of 2,9-bis[[3-[[3-tert-butyl-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]methyl]-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]methyl]-2,9-dimethyldecanedioic acid?
The IUPAC name of 2,9-bis[[3-[[3-tert-butyl-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]methyl]-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]methyl]-2,9-dimethyldecanedioic acid (CID 175857786) is 2,9-bis[[3-[[3-tert-butyl-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]methyl]-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]methyl]-2,9-dimethyldecanedioic acid.
What is the SMILES notation for 2,9-bis[[3-[[3-tert-butyl-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]methyl]-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]methyl]-2,9-dimethyldecanedioic acid?
The canonical SMILES for 2,9-bis[[3-[[3-tert-butyl-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]methyl]-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]methyl]-2,9-dimethyldecanedioic acid is CC(CCCCCCC(C)(Cc1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)c3ccccc3)c2)c(O)c(C(C)(C)c2ccccc2)c1)C(=O)O)(Cc1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)c3ccccc3)c2)c(O)c(C(C)(C)c2ccccc2)c1)C(=O)O.
What is the InChIKey of 2,9-bis[[3-[[3-tert-butyl-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]methyl]-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]methyl]-2,9-dimethyldecanedioic acid?
The InChIKey is PODISMKMCJBGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H102O8/c1-77(2,3)65-47-55(49-69(73(65)87)81(11,12)63-37-27-21-28-38-63)43-59-45-57(51-67(71(59)85)79(7,8)61-33-23-19-24-34-61)53-83(15,75(89)90)41-31-17-18-32-42-84(16,76(91)92)54-58-46-60(72(86)68(52-58)80(9,10)62-35-25-20-26-36-62)44-56-48-66(78(4,5)6)74(88)70(50-56)82(13,14)64-39-29-22-30-40-64/h19-30,33-40,45-52,85-88H,17-18,31-32,41-44,53-54H2,1-16H3,(H,89,90)(H,91,92).
What are the key properties of 2,9-bis[[3-[[3-tert-butyl-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]methyl]-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]methyl]-2,9-dimethyldecanedioic acid?
2,9-bis[[3-[[3-tert-butyl-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]methyl]-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]methyl]-2,9-dimethyldecanedioic acid has a molecular weight of 1239.73 g/mol, XLogP of 19.90, 25 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis[[3-[[3-tert-butyl-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]methyl]-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]methyl]-2,9-dimethyldecanedioic acid is sourced from PubChem (CID 175857786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).