2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid

C36H54O6 — CID 87131736

IUPAC2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid
SMILESCC(C)(C)c1cc(CC(CCC(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)O)C(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C36H54O6/c1-33(2,3)25-17-21(18-26(29(25)37)34(4,5)6)15-23(31(39)40)13-14-24(32(41)42)16-22-19-27(35(7,8)9)30(38)28(20-22)36(10,11)12/h17-20,23-24,37-38H,13-16H2,1-12H3,(H,39,40)(H,41,42)
InChIKeyNVCFQHRGRSKYLM-UHFFFAOYSA-N
MW582.82 g/mol
LogP8.25
Rot. Bonds9

About 2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid

2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid (PubChem CID 87131736) has the molecular formula C36H54O6 and a molecular weight of 582.82 g/mol. Its IUPAC name is 2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid.

Molecular Properties

Compound Name2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid
PubChem CID87131736
Molecular FormulaC36H54O6
Molecular Weight582.82 g/mol
Exact Mass582.39
IUPAC Name2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid
SMILESCC(C)(C)c1cc(CC(CCC(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)O)C(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C36H54O6/c1-33(2,3)25-17-21(18-26(29(25)37)34(4,5)6)15-23(31(39)40)13-14-24(32(41)42)16-22-19-27(35(7,8)9)30(38)28(20-22)36(10,11)12/h17-20,23-24,37-38H,13-16H2,1-12H3,(H,39,40)(H,41,42)
InChIKeyNVCFQHRGRSKYLM-UHFFFAOYSA-N
XLogP8.25
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.82
LogP ≤ 58.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid
CID 11671861
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]octadecanoic acid
CID 88782650
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid
CID 87087526
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]docosanoic acid
CID 22402800
4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanylmethyl]phenol
CID 158722292
decan-1-amine;2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]tetradecanoic acid
CID 159590134
4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
CID 158297139
2-[(3-tert-butyl-5-ethyl-4-hydroxyphenyl)methyl]heptadecanoic acid
CID 118862210
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-octadecoxybutanoic acid
CID 54222342
2-[(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)methyl]tridecanoic acid
CID 118862134
4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid
CID 87994097
4-[(4,6-ditert-butyl-1,3,2-benzodioxaphosphol-2-yl)oxy]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid
CID 11135572

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid?
The IUPAC name of 2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid (CID 87131736) is 2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid.
What is the SMILES notation for 2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid?
The canonical SMILES for 2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid is CC(C)(C)c1cc(CC(CCC(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)O)C(=O)O)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid?
The InChIKey is NVCFQHRGRSKYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54O6/c1-33(2,3)25-17-21(18-26(29(25)37)34(4,5)6)15-23(31(39)40)13-14-24(32(41)42)16-22-19-27(35(7,8)9)30(38)28(20-22)36(10,11)12/h17-20,23-24,37-38H,13-16H2,1-12H3,(H,39,40)(H,41,42).
What are the key properties of 2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid?
2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid has a molecular weight of 582.82 g/mol, XLogP of 8.25, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid is sourced from PubChem (CID 87131736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).