3-heptan-4-yl-2-(2-phenylpropan-2-yl)phenol

C22H30O — CID 66866433

IUPAC3-heptan-4-yl-2-(2-phenylpropan-2-yl)phenol
SMILESCCCC(CCC)c1cccc(O)c1C(C)(C)c1ccccc1
InChIInChI=1S/C22H30O/c1-5-11-17(12-6-2)19-15-10-16-20(23)21(19)22(3,4)18-13-8-7-9-14-18/h7-10,13-17,23H,5-6,11-12H2,1-4H3
InChIKeyZOHDHVOEYOUHPB-UHFFFAOYSA-N
MW310.48 g/mol
LogP6.40
Rot. Bonds7

About 3-heptan-4-yl-2-(2-phenylpropan-2-yl)phenol

3-heptan-4-yl-2-(2-phenylpropan-2-yl)phenol (PubChem CID 66866433) has the molecular formula C22H30O and a molecular weight of 310.48 g/mol. Its IUPAC name is 3-heptan-4-yl-2-(2-phenylpropan-2-yl)phenol.

Molecular Properties

Compound Name3-heptan-4-yl-2-(2-phenylpropan-2-yl)phenol
PubChem CID66866433
Molecular FormulaC22H30O
Molecular Weight310.48 g/mol
Exact Mass310.23
IUPAC Name3-heptan-4-yl-2-(2-phenylpropan-2-yl)phenol
SMILESCCCC(CCC)c1cccc(O)c1C(C)(C)c1ccccc1
InChIInChI=1S/C22H30O/c1-5-11-17(12-6-2)19-15-10-16-20(23)21(19)22(3,4)18-13-8-7-9-14-18/h7-10,13-17,23H,5-6,11-12H2,1-4H3
InChIKeyZOHDHVOEYOUHPB-UHFFFAOYSA-N
XLogP6.40
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-heptan-4-yl-2-(2-phenylpropan-2-yl)phenol?
The IUPAC name of 3-heptan-4-yl-2-(2-phenylpropan-2-yl)phenol (CID 66866433) is 3-heptan-4-yl-2-(2-phenylpropan-2-yl)phenol.
What is the SMILES notation for 3-heptan-4-yl-2-(2-phenylpropan-2-yl)phenol?
The canonical SMILES for 3-heptan-4-yl-2-(2-phenylpropan-2-yl)phenol is CCCC(CCC)c1cccc(O)c1C(C)(C)c1ccccc1.
What is the InChIKey of 3-heptan-4-yl-2-(2-phenylpropan-2-yl)phenol?
The InChIKey is ZOHDHVOEYOUHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O/c1-5-11-17(12-6-2)19-15-10-16-20(23)21(19)22(3,4)18-13-8-7-9-14-18/h7-10,13-17,23H,5-6,11-12H2,1-4H3.
What are the key properties of 3-heptan-4-yl-2-(2-phenylpropan-2-yl)phenol?
3-heptan-4-yl-2-(2-phenylpropan-2-yl)phenol has a molecular weight of 310.48 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptan-4-yl-2-(2-phenylpropan-2-yl)phenol is sourced from PubChem (CID 66866433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).