2,6-ditert-butyl-4-(5,5-dimethyl-1,3-dioxan-2-yl)phenol

C20H32O3 — CID 12589152

IUPAC2,6-ditert-butyl-4-(5,5-dimethyl-1,3-dioxan-2-yl)phenol
SMILESCC1(C)COC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)OC1
InChIInChI=1S/C20H32O3/c1-18(2,3)14-9-13(10-15(16(14)21)19(4,5)6)17-22-11-20(7,8)12-23-17/h9-10,17,21H,11-12H2,1-8H3
InChIKeyOULIPXLQCGDSIU-UHFFFAOYSA-N
MW320.47 g/mol
LogP5.06
Rot. Bonds1

About 2,6-ditert-butyl-4-(5,5-dimethyl-1,3-dioxan-2-yl)phenol

2,6-ditert-butyl-4-(5,5-dimethyl-1,3-dioxan-2-yl)phenol (PubChem CID 12589152) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(5,5-dimethyl-1,3-dioxan-2-yl)phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(5,5-dimethyl-1,3-dioxan-2-yl)phenol
PubChem CID12589152
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name2,6-ditert-butyl-4-(5,5-dimethyl-1,3-dioxan-2-yl)phenol
SMILESCC1(C)COC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)OC1
InChIInChI=1S/C20H32O3/c1-18(2,3)14-9-13(10-15(16(14)21)19(4,5)6)17-22-11-20(7,8)12-23-17/h9-10,17,21H,11-12H2,1-8H3
InChIKeyOULIPXLQCGDSIU-UHFFFAOYSA-N
XLogP5.06
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(5,5-dimethyl-1,3-dioxan-2-yl)phenol?
The IUPAC name of 2,6-ditert-butyl-4-(5,5-dimethyl-1,3-dioxan-2-yl)phenol (CID 12589152) is 2,6-ditert-butyl-4-(5,5-dimethyl-1,3-dioxan-2-yl)phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-(5,5-dimethyl-1,3-dioxan-2-yl)phenol?
The canonical SMILES for 2,6-ditert-butyl-4-(5,5-dimethyl-1,3-dioxan-2-yl)phenol is CC1(C)COC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)OC1.
What is the InChIKey of 2,6-ditert-butyl-4-(5,5-dimethyl-1,3-dioxan-2-yl)phenol?
The InChIKey is OULIPXLQCGDSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-18(2,3)14-9-13(10-15(16(14)21)19(4,5)6)17-22-11-20(7,8)12-23-17/h9-10,17,21H,11-12H2,1-8H3.
What are the key properties of 2,6-ditert-butyl-4-(5,5-dimethyl-1,3-dioxan-2-yl)phenol?
2,6-ditert-butyl-4-(5,5-dimethyl-1,3-dioxan-2-yl)phenol has a molecular weight of 320.47 g/mol, XLogP of 5.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(5,5-dimethyl-1,3-dioxan-2-yl)phenol is sourced from PubChem (CID 12589152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).