4-tert-butyl-2,6-di(propan-2-yl)phenol;2-[(4-tert-butylphenoxy)methyl]oxirane

C29H44O3 — CID 162006543

IUPAC4-tert-butyl-2,6-di(propan-2-yl)phenol;2-[(4-tert-butylphenoxy)methyl]oxirane
SMILESCC(C)(C)c1ccc(OCC2CO2)cc1.CC(C)c1cc(C(C)(C)C)cc(C(C)C)c1O
InChIInChI=1S/C16H26O.C13H18O2/c1-10(2)13-8-12(16(5,6)7)9-14(11(3)4)15(13)17;1-13(2,3)10-4-6-11(7-5-10)14-8-12-9-15-12/h8-11,17H,1-7H3;4-7,12H,8-9H2,1-3H3
InChIKeyYSXHPEXHSFKCTJ-UHFFFAOYSA-N
MW440.67 g/mol
LogP7.70
Rot. Bonds5

About 4-tert-butyl-2,6-di(propan-2-yl)phenol;2-[(4-tert-butylphenoxy)methyl]oxirane

4-tert-butyl-2,6-di(propan-2-yl)phenol;2-[(4-tert-butylphenoxy)methyl]oxirane (PubChem CID 162006543) has the molecular formula C29H44O3 and a molecular weight of 440.67 g/mol. Its IUPAC name is 4-tert-butyl-2,6-di(propan-2-yl)phenol;2-[(4-tert-butylphenoxy)methyl]oxirane.

Molecular Properties

Compound Name4-tert-butyl-2,6-di(propan-2-yl)phenol;2-[(4-tert-butylphenoxy)methyl]oxirane
PubChem CID162006543
Molecular FormulaC29H44O3
Molecular Weight440.67 g/mol
Exact Mass440.33
IUPAC Name4-tert-butyl-2,6-di(propan-2-yl)phenol;2-[(4-tert-butylphenoxy)methyl]oxirane
SMILESCC(C)(C)c1ccc(OCC2CO2)cc1.CC(C)c1cc(C(C)(C)C)cc(C(C)C)c1O
InChIInChI=1S/C16H26O.C13H18O2/c1-10(2)13-8-12(16(5,6)7)9-14(11(3)4)15(13)17;1-13(2,3)10-4-6-11(7-5-10)14-8-12-9-15-12/h8-11,17H,1-7H3;4-7,12H,8-9H2,1-3H3
InChIKeyYSXHPEXHSFKCTJ-UHFFFAOYSA-N
XLogP7.70
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 57.70
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

2-[[4-(4-tert-butylphenyl)sulfonylphenoxy]methyl]oxirane
CID 22346063
4-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenol
CID 88996492
2-[[4-[bis[5-tert-butyl-2-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane
CID 54048313
2-[[4-[1,1-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]ethyl]phenoxy]methyl]oxirane
CID 90352627
4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 161041775
2-[[4-[2-[4-(oxiran-2-ylmethoxy)-3-propan-2-ylphenyl]propan-2-yl]-2-propan-2-ylphenoxy]methyl]oxirane
CID 142418463
1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 20685097
1-[4-[1-[4-(2-hydroxypropoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]propan-2-ol
CID 57097261
2-[[2-methyl-4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 59027775
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 159105635
2-(oxiran-2-ylmethoxymethyl)oxirane;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 18780787
1-(4-tert-butylphenoxy)-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane
CID 159135741

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,6-di(propan-2-yl)phenol;2-[(4-tert-butylphenoxy)methyl]oxirane?
The IUPAC name of 4-tert-butyl-2,6-di(propan-2-yl)phenol;2-[(4-tert-butylphenoxy)methyl]oxirane (CID 162006543) is 4-tert-butyl-2,6-di(propan-2-yl)phenol;2-[(4-tert-butylphenoxy)methyl]oxirane.
What is the SMILES notation for 4-tert-butyl-2,6-di(propan-2-yl)phenol;2-[(4-tert-butylphenoxy)methyl]oxirane?
The canonical SMILES for 4-tert-butyl-2,6-di(propan-2-yl)phenol;2-[(4-tert-butylphenoxy)methyl]oxirane is CC(C)(C)c1ccc(OCC2CO2)cc1.CC(C)c1cc(C(C)(C)C)cc(C(C)C)c1O.
What is the InChIKey of 4-tert-butyl-2,6-di(propan-2-yl)phenol;2-[(4-tert-butylphenoxy)methyl]oxirane?
The InChIKey is YSXHPEXHSFKCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O.C13H18O2/c1-10(2)13-8-12(16(5,6)7)9-14(11(3)4)15(13)17;1-13(2,3)10-4-6-11(7-5-10)14-8-12-9-15-12/h8-11,17H,1-7H3;4-7,12H,8-9H2,1-3H3.
What are the key properties of 4-tert-butyl-2,6-di(propan-2-yl)phenol;2-[(4-tert-butylphenoxy)methyl]oxirane?
4-tert-butyl-2,6-di(propan-2-yl)phenol;2-[(4-tert-butylphenoxy)methyl]oxirane has a molecular weight of 440.67 g/mol, XLogP of 7.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,6-di(propan-2-yl)phenol;2-[(4-tert-butylphenoxy)methyl]oxirane is sourced from PubChem (CID 162006543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).