2,4-ditert-butyl-6-[1-[3,5-ditert-butyl-2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenol

C33H50O3 — CID 58798048

IUPAC2,4-ditert-butyl-6-[1-[3,5-ditert-butyl-2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenol
SMILESCC(c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC1CO1
InChIInChI=1S/C33H50O3/c1-20(24-14-21(30(2,3)4)16-26(28(24)34)32(8,9)10)25-15-22(31(5,6)7)17-27(33(11,12)13)29(25)36-19-23-18-35-23/h14-17,20,23,34H,18-19H2,1-13H3
InChIKeyTVVUHCRVAGIVCO-UHFFFAOYSA-N
MW494.76 g/mol
LogP8.51
Rot. Bonds5

About 2,4-ditert-butyl-6-[1-[3,5-ditert-butyl-2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenol

2,4-ditert-butyl-6-[1-[3,5-ditert-butyl-2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenol (PubChem CID 58798048) has the molecular formula C33H50O3 and a molecular weight of 494.76 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[1-[3,5-ditert-butyl-2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[1-[3,5-ditert-butyl-2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenol
PubChem CID58798048
Molecular FormulaC33H50O3
Molecular Weight494.76 g/mol
Exact Mass494.38
IUPAC Name2,4-ditert-butyl-6-[1-[3,5-ditert-butyl-2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenol
SMILESCC(c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC1CO1
InChIInChI=1S/C33H50O3/c1-20(24-14-21(30(2,3)4)16-26(28(24)34)32(8,9)10)25-15-22(31(5,6)7)17-27(33(11,12)13)29(25)36-19-23-18-35-23/h14-17,20,23,34H,18-19H2,1-13H3
InChIKeyTVVUHCRVAGIVCO-UHFFFAOYSA-N
XLogP8.51
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.76
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-2,6-di(propan-2-yl)phenol;2-[(4-tert-butylphenoxy)methyl]oxirane
CID 162006543
[2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 2-methylprop-2-enoate
CID 21290800
2,4-ditert-butyl-6-[1-[3,5-ditert-butyl-2-(4,8-ditert-butyl-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]ethyl]phenol
CID 139721792
[2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 4-methylbenzenesulfonate
CID 91130391
2-[1-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane
CID 87442682
bis(2,4-ditert-butyl-6-propan-2-ylphenol);hydrazine
CID 174939437
2-[[4-[4-(oxiran-2-ylmethoxy)-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methyl]oxirane
CID 87443194
2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-diethylphenoxy]methyl]oxirane
CID 87442552
1,3-bis[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol
CID 20654507
2,4-ditert-butyl-6-[1-(3-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-trien-5-yl)ethyl]phenol;O-phosphanylhydroxylamine
CID 145362093
2-[2-[2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[2-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl]oxirane
CID 87442540
[2-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]-4,6-bis(2,2-dimethylpropyl)phenyl] prop-2-enoate
CID 142655058

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[1-[3,5-ditert-butyl-2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[1-[3,5-ditert-butyl-2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenol (CID 58798048) is 2,4-ditert-butyl-6-[1-[3,5-ditert-butyl-2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[1-[3,5-ditert-butyl-2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[1-[3,5-ditert-butyl-2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenol is CC(c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC1CO1.
What is the InChIKey of 2,4-ditert-butyl-6-[1-[3,5-ditert-butyl-2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenol?
The InChIKey is TVVUHCRVAGIVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50O3/c1-20(24-14-21(30(2,3)4)16-26(28(24)34)32(8,9)10)25-15-22(31(5,6)7)17-27(33(11,12)13)29(25)36-19-23-18-35-23/h14-17,20,23,34H,18-19H2,1-13H3.
What are the key properties of 2,4-ditert-butyl-6-[1-[3,5-ditert-butyl-2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenol?
2,4-ditert-butyl-6-[1-[3,5-ditert-butyl-2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenol has a molecular weight of 494.76 g/mol, XLogP of 8.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[1-[3,5-ditert-butyl-2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenol is sourced from PubChem (CID 58798048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).