2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-(3,4-dimethylcyclohex-3-en-1-yl)methyl]-4-ethylphenol

C33H48O2 — CID 58803769

IUPAC2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-(3,4-dimethylcyclohex-3-en-1-yl)methyl]-4-ethylphenol
SMILESCCc1cc(C(c2cc(CC)cc(C(C)(C)C)c2O)C2CCC(C)=C(C)C2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C33H48O2/c1-11-22-16-25(30(34)27(18-22)32(5,6)7)29(24-14-13-20(3)21(4)15-24)26-17-23(12-2)19-28(31(26)35)33(8,9)10/h16-19,24,29,34-35H,11-15H2,1-10H3
InChIKeyRZSFWZOCRVVQMB-UHFFFAOYSA-N
MW476.75 g/mol
LogP9.09
Rot. Bonds5

About 2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-(3,4-dimethylcyclohex-3-en-1-yl)methyl]-4-ethylphenol

2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-(3,4-dimethylcyclohex-3-en-1-yl)methyl]-4-ethylphenol (PubChem CID 58803769) has the molecular formula C33H48O2 and a molecular weight of 476.75 g/mol. Its IUPAC name is 2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-(3,4-dimethylcyclohex-3-en-1-yl)methyl]-4-ethylphenol.

Molecular Properties

Compound Name2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-(3,4-dimethylcyclohex-3-en-1-yl)methyl]-4-ethylphenol
PubChem CID58803769
Molecular FormulaC33H48O2
Molecular Weight476.75 g/mol
Exact Mass476.37
IUPAC Name2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-(3,4-dimethylcyclohex-3-en-1-yl)methyl]-4-ethylphenol
SMILESCCc1cc(C(c2cc(CC)cc(C(C)(C)C)c2O)C2CCC(C)=C(C)C2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C33H48O2/c1-11-22-16-25(30(34)27(18-22)32(5,6)7)29(24-14-13-20(3)21(4)15-24)26-17-23(12-2)19-28(31(26)35)33(8,9)10/h16-19,24,29,34-35H,11-15H2,1-10H3
InChIKeyRZSFWZOCRVVQMB-UHFFFAOYSA-N
XLogP9.09
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.75
LogP ≤ 59.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-(4-propan-2-ylphenyl)methyl]-4-ethylphenol
CID 101304331
methyl 2-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-2-hydroxyacetate
CID 117420063
4-[[3,5-bis[(3-butan-2-yl-5-tert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2-butan-2-yl-6-tert-butylphenol
CID 139646427
2-tert-butyl-4-ethyl-6-sulfanylphenol
CID 15789894
2-tert-butyl-4,6-dimethylphenol;2,6-ditert-butyl-4-ethylphenol;2,6-ditert-butyl-4-methylphenol
CID 161122841
2-[2-tert-butyl-6-[1-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)ethyl]-4-ethylphenyl]prop-2-enoic acid
CID 91477113
1-(3,4-dimethylcyclohex-3-en-1-yl)-2-methylpropan-1-ol
CID 130128150
2-[(3-tert-butyl-2-hydroxy-5-methylphenyl)-cyclohexylmethyl]-4-methyl-6-prop-1-en-2-ylphenol
CID 89141539
3-tert-butyl-5-ethyl-2-hydroxybenzonitrile
CID 117291785
2-tert-butyl-4-ethyl-6-(piperidin-2-ylmethyl)phenol
CID 117441120
2,6-ditert-butyl-4-(2-methylpropyl)phenol
CID 161371021
1-tert-butyl-5-ethyl-3-propan-2-yl-2-propan-2-yloxybenzene
CID 159607362

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-(3,4-dimethylcyclohex-3-en-1-yl)methyl]-4-ethylphenol?
The IUPAC name of 2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-(3,4-dimethylcyclohex-3-en-1-yl)methyl]-4-ethylphenol (CID 58803769) is 2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-(3,4-dimethylcyclohex-3-en-1-yl)methyl]-4-ethylphenol.
What is the SMILES notation for 2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-(3,4-dimethylcyclohex-3-en-1-yl)methyl]-4-ethylphenol?
The canonical SMILES for 2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-(3,4-dimethylcyclohex-3-en-1-yl)methyl]-4-ethylphenol is CCc1cc(C(c2cc(CC)cc(C(C)(C)C)c2O)C2CCC(C)=C(C)C2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-(3,4-dimethylcyclohex-3-en-1-yl)methyl]-4-ethylphenol?
The InChIKey is RZSFWZOCRVVQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O2/c1-11-22-16-25(30(34)27(18-22)32(5,6)7)29(24-14-13-20(3)21(4)15-24)26-17-23(12-2)19-28(31(26)35)33(8,9)10/h16-19,24,29,34-35H,11-15H2,1-10H3.
What are the key properties of 2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-(3,4-dimethylcyclohex-3-en-1-yl)methyl]-4-ethylphenol?
2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-(3,4-dimethylcyclohex-3-en-1-yl)methyl]-4-ethylphenol has a molecular weight of 476.75 g/mol, XLogP of 9.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-(3,4-dimethylcyclohex-3-en-1-yl)methyl]-4-ethylphenol is sourced from PubChem (CID 58803769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).