3-hexadecan-8-yl-2-(2-phenylpropan-2-yl)phenol

C31H48O — CID 66866174

IUPAC3-hexadecan-8-yl-2-(2-phenylpropan-2-yl)phenol
SMILESCCCCCCCCC(CCCCCCC)c1cccc(O)c1C(C)(C)c1ccccc1
InChIInChI=1S/C31H48O/c1-5-7-9-11-13-16-21-26(20-15-12-10-8-6-2)28-24-19-25-29(32)30(28)31(3,4)27-22-17-14-18-23-27/h14,17-19,22-26,32H,5-13,15-16,20-21H2,1-4H3
InChIKeyRZLNJKPQIYPMFV-UHFFFAOYSA-N
MW436.72 g/mol
LogP9.91
Rot. Bonds16

About 3-hexadecan-8-yl-2-(2-phenylpropan-2-yl)phenol

3-hexadecan-8-yl-2-(2-phenylpropan-2-yl)phenol (PubChem CID 66866174) has the molecular formula C31H48O and a molecular weight of 436.72 g/mol. Its IUPAC name is 3-hexadecan-8-yl-2-(2-phenylpropan-2-yl)phenol.

Molecular Properties

Compound Name3-hexadecan-8-yl-2-(2-phenylpropan-2-yl)phenol
PubChem CID66866174
Molecular FormulaC31H48O
Molecular Weight436.72 g/mol
Exact Mass436.37
IUPAC Name3-hexadecan-8-yl-2-(2-phenylpropan-2-yl)phenol
SMILESCCCCCCCCC(CCCCCCC)c1cccc(O)c1C(C)(C)c1ccccc1
InChIInChI=1S/C31H48O/c1-5-7-9-11-13-16-21-26(20-15-12-10-8-6-2)28-24-19-25-29(32)30(28)31(3,4)27-22-17-14-18-23-27/h14,17-19,22-26,32H,5-13,15-16,20-21H2,1-4H3
InChIKeyRZLNJKPQIYPMFV-UHFFFAOYSA-N
XLogP9.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.72
LogP ≤ 59.91
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

3-octadecan-9-yl-2-(2-phenylpropan-2-yl)phenol
CID 66866813
3-hexadecan-7-yl-2-(2-phenylpropan-2-yl)phenol
CID 66866329
2-(2-phenylpropan-2-yl)-3-undecan-6-ylphenol
CID 66867061
3-heptan-4-yl-2-(2-phenylpropan-2-yl)phenol
CID 66866433
2-pentadecan-6-ylphenol
CID 66865451
3-heptyl-2-(2-phenylpropan-2-yl)phenol
CID 66866633
2-[2-(2-tridecan-7-ylphenyl)propan-2-yl]phenol
CID 66866746
formaldehyde;2-tridecan-5-ylphenol
CID 130205554
2-tetradecan-3-ylphenol
CID 66866793
2-dodecan-3-ylphenol
CID 12820018
7-(2-hydroxyphenyl)octadecanoic acid
CID 101311355
3-dodecyl-4-hexyl-2-(2-phenylpropan-2-yl)phenol
CID 66866753

Frequently Asked Questions

What is the IUPAC name of 3-hexadecan-8-yl-2-(2-phenylpropan-2-yl)phenol?
The IUPAC name of 3-hexadecan-8-yl-2-(2-phenylpropan-2-yl)phenol (CID 66866174) is 3-hexadecan-8-yl-2-(2-phenylpropan-2-yl)phenol.
What is the SMILES notation for 3-hexadecan-8-yl-2-(2-phenylpropan-2-yl)phenol?
The canonical SMILES for 3-hexadecan-8-yl-2-(2-phenylpropan-2-yl)phenol is CCCCCCCCC(CCCCCCC)c1cccc(O)c1C(C)(C)c1ccccc1.
What is the InChIKey of 3-hexadecan-8-yl-2-(2-phenylpropan-2-yl)phenol?
The InChIKey is RZLNJKPQIYPMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O/c1-5-7-9-11-13-16-21-26(20-15-12-10-8-6-2)28-24-19-25-29(32)30(28)31(3,4)27-22-17-14-18-23-27/h14,17-19,22-26,32H,5-13,15-16,20-21H2,1-4H3.
What are the key properties of 3-hexadecan-8-yl-2-(2-phenylpropan-2-yl)phenol?
3-hexadecan-8-yl-2-(2-phenylpropan-2-yl)phenol has a molecular weight of 436.72 g/mol, XLogP of 9.91, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecan-8-yl-2-(2-phenylpropan-2-yl)phenol is sourced from PubChem (CID 66866174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).