4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2,5-dimethylphenol;propane

C37H54O3 — CID 158091372

IUPAC4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2,5-dimethylphenol;propane
SMILESCCC.Cc1cc(C(CC(C)c2cc(C(C)(C)C)c(O)cc2C)c2cc(C(C)(C)C)c(O)cc2C)c(C)cc1O
InChIInChI=1S/C34H46O3.C3H8/c1-19(24-17-28(33(6,7)8)31(36)15-20(24)2)12-27(25-13-23(5)30(35)14-21(25)3)26-18-29(34(9,10)11)32(37)16-22(26)4;1-3-2/h13-19,27,35-37H,12H2,1-11H3;3H2,1-2H3
InChIKeyFODILWKSBDSPOD-UHFFFAOYSA-N
MW546.84 g/mol
LogP10.37
Rot. Bonds5

About 4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2,5-dimethylphenol;propane

4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2,5-dimethylphenol;propane (PubChem CID 158091372) has the molecular formula C37H54O3 and a molecular weight of 546.84 g/mol. Its IUPAC name is 4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2,5-dimethylphenol;propane.

Molecular Properties

Compound Name4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2,5-dimethylphenol;propane
PubChem CID158091372
Molecular FormulaC37H54O3
Molecular Weight546.84 g/mol
Exact Mass546.41
IUPAC Name4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2,5-dimethylphenol;propane
SMILESCCC.Cc1cc(C(CC(C)c2cc(C(C)(C)C)c(O)cc2C)c2cc(C(C)(C)C)c(O)cc2C)c(C)cc1O
InChIInChI=1S/C34H46O3.C3H8/c1-19(24-17-28(33(6,7)8)31(36)15-20(24)2)12-27(25-13-23(5)30(35)14-21(25)3)26-18-29(34(9,10)11)32(37)16-22(26)4;1-3-2/h13-19,27,35-37H,12H2,1-11H3;3H2,1-2H3
InChIKeyFODILWKSBDSPOD-UHFFFAOYSA-N
XLogP10.37
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.84
LogP ≤ 510.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-tert-butyl-5-methylphenol;prop-1-ene
CID 174857958
[4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2-tert-butyl-5-methylphenyl] dihydrogen phosphite
CID 87663978
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol
CID 162123967
2-tert-butyl-5-methyl-4-propan-2-ylphenol
CID 14266735
2-tert-butyl-5-methyl-4-(3-methylbutan-2-yl)phenol
CID 58510517
4-[1-(4-hydroxy-2,5-dimethylphenyl)propyl]-2,5-dimethylphenol
CID 22571327
[4-[4,4-bis[5-tert-butyl-2-methyl-4-[trihydroxy(tricosyl)-λ5-phosphanyl]phenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl]-trihydroxy-tricosyl-λ5-phosphane
CID 174694873
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)pent-4-enyl]-5-methylphenol
CID 172722860
4-[1-(4-hydroxy-2,5-dimethylphenyl)butyl]-2,5-dimethylphenol
CID 22947162
sodium 5,5-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)pentanoate
CID 20829570
bis(2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol);dihydroxyphosphanyl dihydrogen phosphite;hexane-1,6-diol
CID 157052556
4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-10-methylundecan-2-yl]-2-tert-butyl-5-methylphenol
CID 159514042

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2,5-dimethylphenol;propane?
The IUPAC name of 4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2,5-dimethylphenol;propane (CID 158091372) is 4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2,5-dimethylphenol;propane.
What is the SMILES notation for 4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2,5-dimethylphenol;propane?
The canonical SMILES for 4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2,5-dimethylphenol;propane is CCC.Cc1cc(C(CC(C)c2cc(C(C)(C)C)c(O)cc2C)c2cc(C(C)(C)C)c(O)cc2C)c(C)cc1O.
What is the InChIKey of 4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2,5-dimethylphenol;propane?
The InChIKey is FODILWKSBDSPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O3.C3H8/c1-19(24-17-28(33(6,7)8)31(36)15-20(24)2)12-27(25-13-23(5)30(35)14-21(25)3)26-18-29(34(9,10)11)32(37)16-22(26)4;1-3-2/h13-19,27,35-37H,12H2,1-11H3;3H2,1-2H3.
What are the key properties of 4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2,5-dimethylphenol;propane?
4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2,5-dimethylphenol;propane has a molecular weight of 546.84 g/mol, XLogP of 10.37, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2,5-dimethylphenol;propane is sourced from PubChem (CID 158091372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).