phenol;4-(2,3,3-trimethylpentan-2-yl)phenol

C20H28O2 — CID 66744963

IUPACphenol;4-(2,3,3-trimethylpentan-2-yl)phenol
SMILESCCC(C)(C)C(C)(C)c1ccc(O)cc1.Oc1ccccc1
InChIInChI=1S/C14H22O.C6H6O/c1-6-13(2,3)14(4,5)11-7-9-12(15)10-8-11;7-6-4-2-1-3-5-6/h7-10,15H,6H2,1-5H3;1-5,7H
InChIKeyWIMDADCMDRBSKC-UHFFFAOYSA-N
MW300.44 g/mol
LogP5.50
Rot. Bonds3

About phenol;4-(2,3,3-trimethylpentan-2-yl)phenol

phenol;4-(2,3,3-trimethylpentan-2-yl)phenol (PubChem CID 66744963) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is phenol;4-(2,3,3-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Namephenol;4-(2,3,3-trimethylpentan-2-yl)phenol
PubChem CID66744963
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Namephenol;4-(2,3,3-trimethylpentan-2-yl)phenol
SMILESCCC(C)(C)C(C)(C)c1ccc(O)cc1.Oc1ccccc1
InChIInChI=1S/C14H22O.C6H6O/c1-6-13(2,3)14(4,5)11-7-9-12(15)10-8-11;7-6-4-2-1-3-5-6/h7-10,15H,6H2,1-5H3;1-5,7H
InChIKeyWIMDADCMDRBSKC-UHFFFAOYSA-N
XLogP5.50
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of phenol;4-(2,3,3-trimethylpentan-2-yl)phenol?
The IUPAC name of phenol;4-(2,3,3-trimethylpentan-2-yl)phenol (CID 66744963) is phenol;4-(2,3,3-trimethylpentan-2-yl)phenol.
What is the SMILES notation for phenol;4-(2,3,3-trimethylpentan-2-yl)phenol?
The canonical SMILES for phenol;4-(2,3,3-trimethylpentan-2-yl)phenol is CCC(C)(C)C(C)(C)c1ccc(O)cc1.Oc1ccccc1.
What is the InChIKey of phenol;4-(2,3,3-trimethylpentan-2-yl)phenol?
The InChIKey is WIMDADCMDRBSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O.C6H6O/c1-6-13(2,3)14(4,5)11-7-9-12(15)10-8-11;7-6-4-2-1-3-5-6/h7-10,15H,6H2,1-5H3;1-5,7H.
What are the key properties of phenol;4-(2,3,3-trimethylpentan-2-yl)phenol?
phenol;4-(2,3,3-trimethylpentan-2-yl)phenol has a molecular weight of 300.44 g/mol, XLogP of 5.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenol;4-(2,3,3-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 66744963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).