3-octadecan-9-yl-2-(2-phenylpropan-2-yl)phenol

C33H52O — CID 66866813

IUPAC3-octadecan-9-yl-2-(2-phenylpropan-2-yl)phenol
SMILESCCCCCCCCCC(CCCCCCCC)c1cccc(O)c1C(C)(C)c1ccccc1
InChIInChI=1S/C33H52O/c1-5-7-9-11-13-15-18-23-28(22-17-14-12-10-8-6-2)30-26-21-27-31(34)32(30)33(3,4)29-24-19-16-20-25-29/h16,19-21,24-28,34H,5-15,17-18,22-23H2,1-4H3
InChIKeyXEWFFDLNHFYMSX-UHFFFAOYSA-N
MW464.78 g/mol
LogP10.69
Rot. Bonds18

About 3-octadecan-9-yl-2-(2-phenylpropan-2-yl)phenol

3-octadecan-9-yl-2-(2-phenylpropan-2-yl)phenol (PubChem CID 66866813) has the molecular formula C33H52O and a molecular weight of 464.78 g/mol. Its IUPAC name is 3-octadecan-9-yl-2-(2-phenylpropan-2-yl)phenol.

Molecular Properties

Compound Name3-octadecan-9-yl-2-(2-phenylpropan-2-yl)phenol
PubChem CID66866813
Molecular FormulaC33H52O
Molecular Weight464.78 g/mol
Exact Mass464.40
IUPAC Name3-octadecan-9-yl-2-(2-phenylpropan-2-yl)phenol
SMILESCCCCCCCCCC(CCCCCCCC)c1cccc(O)c1C(C)(C)c1ccccc1
InChIInChI=1S/C33H52O/c1-5-7-9-11-13-15-18-23-28(22-17-14-12-10-8-6-2)30-26-21-27-31(34)32(30)33(3,4)29-24-19-16-20-25-29/h16,19-21,24-28,34H,5-15,17-18,22-23H2,1-4H3
InChIKeyXEWFFDLNHFYMSX-UHFFFAOYSA-N
XLogP10.69
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 ≤ 510.69
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-hexadecan-7-yl-2-(2-phenylpropan-2-yl)phenol
CID 66866329
3-hexadecan-8-yl-2-(2-phenylpropan-2-yl)phenol
CID 66866174
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-dodecan-3-ylphenol
CID 12820018
2-tetradecan-3-ylphenol
CID 66866793
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-octadecan-9-yl-2-(2-phenylpropan-2-yl)phenol?
The IUPAC name of 3-octadecan-9-yl-2-(2-phenylpropan-2-yl)phenol (CID 66866813) is 3-octadecan-9-yl-2-(2-phenylpropan-2-yl)phenol.
What is the SMILES notation for 3-octadecan-9-yl-2-(2-phenylpropan-2-yl)phenol?
The canonical SMILES for 3-octadecan-9-yl-2-(2-phenylpropan-2-yl)phenol is CCCCCCCCCC(CCCCCCCC)c1cccc(O)c1C(C)(C)c1ccccc1.
What is the InChIKey of 3-octadecan-9-yl-2-(2-phenylpropan-2-yl)phenol?
The InChIKey is XEWFFDLNHFYMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O/c1-5-7-9-11-13-15-18-23-28(22-17-14-12-10-8-6-2)30-26-21-27-31(34)32(30)33(3,4)29-24-19-16-20-25-29/h16,19-21,24-28,34H,5-15,17-18,22-23H2,1-4H3.
What are the key properties of 3-octadecan-9-yl-2-(2-phenylpropan-2-yl)phenol?
3-octadecan-9-yl-2-(2-phenylpropan-2-yl)phenol has a molecular weight of 464.78 g/mol, XLogP of 10.69, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadecan-9-yl-2-(2-phenylpropan-2-yl)phenol is sourced from PubChem (CID 66866813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).