3-dodecyl-4-hexyl-2-(2-phenylpropan-2-yl)phenol

C33H52O — CID 66866753

IUPAC3-dodecyl-4-hexyl-2-(2-phenylpropan-2-yl)phenol
SMILESCCCCCCCCCCCCc1c(CCCCCC)ccc(O)c1C(C)(C)c1ccccc1
InChIInChI=1S/C33H52O/c1-5-7-9-11-12-13-14-15-16-21-25-30-28(22-18-10-8-6-2)26-27-31(34)32(30)33(3,4)29-23-19-17-20-24-29/h17,19-20,23-24,26-27,34H,5-16,18,21-22,25H2,1-4H3
InChIKeyCBPNEZYNGGQXGN-UHFFFAOYSA-N
MW464.78 g/mol
LogP10.30
Rot. Bonds18

About 3-dodecyl-4-hexyl-2-(2-phenylpropan-2-yl)phenol

3-dodecyl-4-hexyl-2-(2-phenylpropan-2-yl)phenol (PubChem CID 66866753) has the molecular formula C33H52O and a molecular weight of 464.78 g/mol. Its IUPAC name is 3-dodecyl-4-hexyl-2-(2-phenylpropan-2-yl)phenol.

Molecular Properties

Compound Name3-dodecyl-4-hexyl-2-(2-phenylpropan-2-yl)phenol
PubChem CID66866753
Molecular FormulaC33H52O
Molecular Weight464.78 g/mol
Exact Mass464.40
IUPAC Name3-dodecyl-4-hexyl-2-(2-phenylpropan-2-yl)phenol
SMILESCCCCCCCCCCCCc1c(CCCCCC)ccc(O)c1C(C)(C)c1ccccc1
InChIInChI=1S/C33H52O/c1-5-7-9-11-12-13-14-15-16-21-25-30-28(22-18-10-8-6-2)26-27-31(34)32(30)33(3,4)29-23-19-17-20-24-29/h17,19-20,23-24,26-27,34H,5-16,18,21-22,25H2,1-4H3
InChIKeyCBPNEZYNGGQXGN-UHFFFAOYSA-N
XLogP10.30
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.78
LogP ≤ 510.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-butyl-3-dodecyl-2-(2-phenylpropan-2-yl)phenol
CID 66866156
4-butyl-3-heptyl-2-(2-phenylpropan-2-yl)phenol
CID 66866749
3-nonyl-2-(2-phenylpropan-2-yl)-4-propylphenol
CID 66866598
3-heptyl-2-(2-phenylpropan-2-yl)-4-propylphenol
CID 66865536
4-ethyl-3-heptyl-2-(2-phenylpropan-2-yl)phenol
CID 66867781
3-heptyl-2-(2-phenylpropan-2-yl)phenol
CID 66866633
4-pentyl-3-phenyl-2-(2-phenylpropan-2-yl)phenol
CID 66865790
4-ethyl-2-(2-phenylpropan-2-yl)-3-propylphenol
CID 66867404
4-heptyl-3-nonyl-2-phenylphenol
CID 66865847
3-decyl-4-pentyl-2-phenylphenol
CID 66867188
3,4-diheptyl-2-hexylphenol
CID 66866250
2,3-ditert-butyl-4-heptylphenol
CID 141294760

Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-4-hexyl-2-(2-phenylpropan-2-yl)phenol?
The IUPAC name of 3-dodecyl-4-hexyl-2-(2-phenylpropan-2-yl)phenol (CID 66866753) is 3-dodecyl-4-hexyl-2-(2-phenylpropan-2-yl)phenol.
What is the SMILES notation for 3-dodecyl-4-hexyl-2-(2-phenylpropan-2-yl)phenol?
The canonical SMILES for 3-dodecyl-4-hexyl-2-(2-phenylpropan-2-yl)phenol is CCCCCCCCCCCCc1c(CCCCCC)ccc(O)c1C(C)(C)c1ccccc1.
What is the InChIKey of 3-dodecyl-4-hexyl-2-(2-phenylpropan-2-yl)phenol?
The InChIKey is CBPNEZYNGGQXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O/c1-5-7-9-11-12-13-14-15-16-21-25-30-28(22-18-10-8-6-2)26-27-31(34)32(30)33(3,4)29-23-19-17-20-24-29/h17,19-20,23-24,26-27,34H,5-16,18,21-22,25H2,1-4H3.
What are the key properties of 3-dodecyl-4-hexyl-2-(2-phenylpropan-2-yl)phenol?
3-dodecyl-4-hexyl-2-(2-phenylpropan-2-yl)phenol has a molecular weight of 464.78 g/mol, XLogP of 10.30, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-4-hexyl-2-(2-phenylpropan-2-yl)phenol is sourced from PubChem (CID 66866753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).