2,6-di(propan-2-yl)benzoic acid;2,6-di(propan-2-yl)phenol

C25H36O3 — CID 161375553

IUPAC2,6-di(propan-2-yl)benzoic acid;2,6-di(propan-2-yl)phenol
SMILESCC(C)c1cccc(C(C)C)c1C(=O)O.CC(C)c1cccc(C(C)C)c1O
InChIInChI=1S/C13H18O2.C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13(14)15;1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9H,1-4H3,(H,14,15);5-9,13H,1-4H3
InChIKeyVRALLBZJOUMFJL-UHFFFAOYSA-N
MW384.56 g/mol
LogP7.27
Rot. Bonds5

About 2,6-di(propan-2-yl)benzoic acid;2,6-di(propan-2-yl)phenol

2,6-di(propan-2-yl)benzoic acid;2,6-di(propan-2-yl)phenol (PubChem CID 161375553) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is 2,6-di(propan-2-yl)benzoic acid;2,6-di(propan-2-yl)phenol.

Molecular Properties

Compound Name2,6-di(propan-2-yl)benzoic acid;2,6-di(propan-2-yl)phenol
PubChem CID161375553
Molecular FormulaC25H36O3
Molecular Weight384.56 g/mol
Exact Mass384.27
IUPAC Name2,6-di(propan-2-yl)benzoic acid;2,6-di(propan-2-yl)phenol
SMILESCC(C)c1cccc(C(C)C)c1C(=O)O.CC(C)c1cccc(C(C)C)c1O
InChIInChI=1S/C13H18O2.C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13(14)15;1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9H,1-4H3,(H,14,15);5-9,13H,1-4H3
InChIKeyVRALLBZJOUMFJL-UHFFFAOYSA-N
XLogP7.27
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-di(propan-2-yl)phenol;silver
CID 174803720
bis(2,6-di(propan-2-yl)phenol);titanium(2+);dichloride
CID 87638376
bis(2,6-di(propan-2-yl)phenol);titanium;dihydrochloride
CID 87638377
dimethylalumane;tris(2,6-di(propan-2-yl)phenol)
CID 173121880
2-cyano-6-propan-2-ylbenzoic acid
CID 131220096
1-(2-hydroxy-6-propan-2-ylphenyl)ethanone
CID 130031479
methyl 2-(2-hydroxy-3-propan-2-ylphenyl)propanoate
CID 163214418
[2,6-di(propan-2-yl)benzoyl] 2,6-di(propan-2-yl)benzenecarboperoxoate
CID 141216683
tris(cyclopentane);tris(2,6-di(propan-2-yl)phenol);sulfanide;titanium;titanium(3+)
CID 23228869
2-hydroxy-3-propan-2-ylbenzoyl chloride
CID 154138899
2-(1-methylsulfanylethyl)-6-propan-2-ylphenol
CID 170547306
2,6-di(propan-2-yl)phenol;phenyliminomolybdenum
CID 175693069

Frequently Asked Questions

What is the IUPAC name of 2,6-di(propan-2-yl)benzoic acid;2,6-di(propan-2-yl)phenol?
The IUPAC name of 2,6-di(propan-2-yl)benzoic acid;2,6-di(propan-2-yl)phenol (CID 161375553) is 2,6-di(propan-2-yl)benzoic acid;2,6-di(propan-2-yl)phenol.
What is the SMILES notation for 2,6-di(propan-2-yl)benzoic acid;2,6-di(propan-2-yl)phenol?
The canonical SMILES for 2,6-di(propan-2-yl)benzoic acid;2,6-di(propan-2-yl)phenol is CC(C)c1cccc(C(C)C)c1C(=O)O.CC(C)c1cccc(C(C)C)c1O.
What is the InChIKey of 2,6-di(propan-2-yl)benzoic acid;2,6-di(propan-2-yl)phenol?
The InChIKey is VRALLBZJOUMFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2.C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13(14)15;1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9H,1-4H3,(H,14,15);5-9,13H,1-4H3.
What are the key properties of 2,6-di(propan-2-yl)benzoic acid;2,6-di(propan-2-yl)phenol?
2,6-di(propan-2-yl)benzoic acid;2,6-di(propan-2-yl)phenol has a molecular weight of 384.56 g/mol, XLogP of 7.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(propan-2-yl)benzoic acid;2,6-di(propan-2-yl)phenol is sourced from PubChem (CID 161375553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).