4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-tert-butyl-5-methylphenol;prop-1-ene

C40H58O3 — CID 174857958

IUPAC4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-tert-butyl-5-methylphenol;prop-1-ene
SMILESC=CC.Cc1cc(O)c(C(C)(C)C)cc1C(C)CC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C
InChIInChI=1S/C37H52O3.C3H6/c1-21(25-18-29(35(5,6)7)32(38)15-22(25)2)14-28(26-19-30(36(8,9)10)33(39)16-23(26)3)27-20-31(37(11,12)13)34(40)17-24(27)4;1-3-2/h15-21,28,38-40H,14H2,1-13H3;3H,1H2,2H3
InChIKeyDIGQCZPHMWOQQP-UHFFFAOYSA-N
MW586.90 g/mol
LogP11.14
Rot. Bonds5

About 4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-tert-butyl-5-methylphenol;prop-1-ene

4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-tert-butyl-5-methylphenol;prop-1-ene (PubChem CID 174857958) has the molecular formula C40H58O3 and a molecular weight of 586.90 g/mol. Its IUPAC name is 4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-tert-butyl-5-methylphenol;prop-1-ene.

Molecular Properties

Compound Name4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-tert-butyl-5-methylphenol;prop-1-ene
PubChem CID174857958
Molecular FormulaC40H58O3
Molecular Weight586.90 g/mol
Exact Mass586.44
IUPAC Name4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-tert-butyl-5-methylphenol;prop-1-ene
SMILESC=CC.Cc1cc(O)c(C(C)(C)C)cc1C(C)CC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C
InChIInChI=1S/C37H52O3.C3H6/c1-21(25-18-29(35(5,6)7)32(38)15-22(25)2)14-28(26-19-30(36(8,9)10)33(39)16-23(26)3)27-20-31(37(11,12)13)34(40)17-24(27)4;1-3-2/h15-21,28,38-40H,14H2,1-13H3;3H,1H2,2H3
InChIKeyDIGQCZPHMWOQQP-UHFFFAOYSA-N
XLogP11.14
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.90
LogP ≤ 511.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2,5-dimethylphenol;propane
CID 158091372
[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)pent-4-enyl]-5-methylphenol
CID 172722860
2-tert-butyl-5-methyl-4-propan-2-ylphenol
CID 14266735
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol
CID 162123967
2-tert-butyl-5-methyl-4-(3-methylbutan-2-yl)phenol
CID 58510517
1-[1,3-bis[5-tert-butyl-4-(3,5-dimethyl-4-phenylmethoxyphenoxy)-2-methylphenyl]butyl]-5-tert-butyl-4-(3,5-dimethyl-4-phenylmethoxyphenoxy)-2-methylbenzene;tris(prop-1-ene)
CID 162098577
[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
sodium 5,5-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)pentanoate
CID 20829570
4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-10-methylundecan-2-yl]-2-tert-butyl-5-methylphenol
CID 159514042
4-amino-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)butanoic acid
CID 117417725
2,4-ditert-butyl-5-methylphenol
CID 10346

Frequently Asked Questions

What is the IUPAC name of 4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-tert-butyl-5-methylphenol;prop-1-ene?
The IUPAC name of 4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-tert-butyl-5-methylphenol;prop-1-ene (CID 174857958) is 4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-tert-butyl-5-methylphenol;prop-1-ene.
What is the SMILES notation for 4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-tert-butyl-5-methylphenol;prop-1-ene?
The canonical SMILES for 4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-tert-butyl-5-methylphenol;prop-1-ene is C=CC.Cc1cc(O)c(C(C)(C)C)cc1C(C)CC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C.
What is the InChIKey of 4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-tert-butyl-5-methylphenol;prop-1-ene?
The InChIKey is DIGQCZPHMWOQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52O3.C3H6/c1-21(25-18-29(35(5,6)7)32(38)15-22(25)2)14-28(26-19-30(36(8,9)10)33(39)16-23(26)3)27-20-31(37(11,12)13)34(40)17-24(27)4;1-3-2/h15-21,28,38-40H,14H2,1-13H3;3H,1H2,2H3.
What are the key properties of 4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-tert-butyl-5-methylphenol;prop-1-ene?
4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-tert-butyl-5-methylphenol;prop-1-ene has a molecular weight of 586.90 g/mol, XLogP of 11.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-tert-butyl-5-methylphenol;prop-1-ene is sourced from PubChem (CID 174857958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).