4-[2-(2,4-ditert-butyl-2H-pyran-6-yl)ethenyl]phenol

C21H28O2 — CID 23965021

IUPAC4-[2-(2,4-ditert-butyl-2H-pyran-6-yl)ethenyl]phenol
SMILESCC(C)(C)C1=CC(C(C)(C)C)OC(C=Cc2ccc(O)cc2)=C1
InChIInChI=1S/C21H28O2/c1-20(2,3)16-13-18(23-19(14-16)21(4,5)6)12-9-15-7-10-17(22)11-8-15/h7-14,19,22H,1-6H3
InChIKeyUDCOLMSMCCKOIO-UHFFFAOYSA-N
MW312.45 g/mol
LogP5.71
Rot. Bonds2

About 4-[2-(2,4-ditert-butyl-2H-pyran-6-yl)ethenyl]phenol

4-[2-(2,4-ditert-butyl-2H-pyran-6-yl)ethenyl]phenol (PubChem CID 23965021) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 4-[2-(2,4-ditert-butyl-2H-pyran-6-yl)ethenyl]phenol.

Molecular Properties

Compound Name4-[2-(2,4-ditert-butyl-2H-pyran-6-yl)ethenyl]phenol
PubChem CID23965021
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name4-[2-(2,4-ditert-butyl-2H-pyran-6-yl)ethenyl]phenol
SMILESCC(C)(C)C1=CC(C(C)(C)C)OC(C=Cc2ccc(O)cc2)=C1
InChIInChI=1S/C21H28O2/c1-20(2,3)16-13-18(23-19(14-16)21(4,5)6)12-9-15-7-10-17(22)11-8-15/h7-14,19,22H,1-6H3
InChIKeyUDCOLMSMCCKOIO-UHFFFAOYSA-N
XLogP5.71
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-ditert-butyl-2H-pyran-6-yl)ethenyl]phenol?
The IUPAC name of 4-[2-(2,4-ditert-butyl-2H-pyran-6-yl)ethenyl]phenol (CID 23965021) is 4-[2-(2,4-ditert-butyl-2H-pyran-6-yl)ethenyl]phenol.
What is the SMILES notation for 4-[2-(2,4-ditert-butyl-2H-pyran-6-yl)ethenyl]phenol?
The canonical SMILES for 4-[2-(2,4-ditert-butyl-2H-pyran-6-yl)ethenyl]phenol is CC(C)(C)C1=CC(C(C)(C)C)OC(C=Cc2ccc(O)cc2)=C1.
What is the InChIKey of 4-[2-(2,4-ditert-butyl-2H-pyran-6-yl)ethenyl]phenol?
The InChIKey is UDCOLMSMCCKOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2/c1-20(2,3)16-13-18(23-19(14-16)21(4,5)6)12-9-15-7-10-17(22)11-8-15/h7-14,19,22H,1-6H3.
What are the key properties of 4-[2-(2,4-ditert-butyl-2H-pyran-6-yl)ethenyl]phenol?
4-[2-(2,4-ditert-butyl-2H-pyran-6-yl)ethenyl]phenol has a molecular weight of 312.45 g/mol, XLogP of 5.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-ditert-butyl-2H-pyran-6-yl)ethenyl]phenol is sourced from PubChem (CID 23965021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).