3-pentadecan-2-ylphenol

C21H36O — CID 57199867

IUPAC3-pentadecan-2-ylphenol
SMILESCCCCCCCCCCCCCC(C)c1cccc(O)c1
InChIInChI=1S/C21H36O/c1-3-4-5-6-7-8-9-10-11-12-13-15-19(2)20-16-14-17-21(22)18-20/h14,16-19,22H,3-13,15H2,1-2H3
InChIKeyKGRYPZHHOMSQJS-UHFFFAOYSA-N
MW304.52 g/mol
LogP7.20
Rot. Bonds13

About 3-pentadecan-2-ylphenol

3-pentadecan-2-ylphenol (PubChem CID 57199867) has the molecular formula C21H36O and a molecular weight of 304.52 g/mol. Its IUPAC name is 3-pentadecan-2-ylphenol.

Molecular Properties

Compound Name3-pentadecan-2-ylphenol
PubChem CID57199867
Molecular FormulaC21H36O
Molecular Weight304.52 g/mol
Exact Mass304.28
IUPAC Name3-pentadecan-2-ylphenol
SMILESCCCCCCCCCCCCCC(C)c1cccc(O)c1
InChIInChI=1S/C21H36O/c1-3-4-5-6-7-8-9-10-11-12-13-15-19(2)20-16-14-17-21(22)18-20/h14,16-19,22H,3-13,15H2,1-2H3
InChIKeyKGRYPZHHOMSQJS-UHFFFAOYSA-N
XLogP7.20
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-pentadecan-2-ylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-nonan-2-ylbenzene-1,3-diol
CID 15347172
1-decan-2-yl-3-ethylbenzene
CID 123801933
1-decan-2-yl-3-octylbenzene
CID 173491759
sulfuric acid;tridecan-2-ylbenzene
CID 70428622
methylcarbamic acid;3-pentan-2-ylphenol
CID 174607568
3-octan-4-ylphenol
CID 54137408
1-[(2S)-hexan-2-yl]-3-methylbenzene
CID 177146416
benzene-1,3-diol;bis(2-heptylpropanedioic acid)
CID 70630112
3-(octan-2-ylamino)phenol
CID 43130083
3-(3-hydroxyphenyl)butanenitrile
CID 77440133
2-(3-hydroxyphenyl)icos-11-enamide
CID 70479250
3-undecan-2-ylbenzene-1,2-diol
CID 139758320

Frequently Asked Questions

What is the IUPAC name of 3-pentadecan-2-ylphenol?
The IUPAC name of 3-pentadecan-2-ylphenol (CID 57199867) is 3-pentadecan-2-ylphenol.
What is the SMILES notation for 3-pentadecan-2-ylphenol?
The canonical SMILES for 3-pentadecan-2-ylphenol is CCCCCCCCCCCCCC(C)c1cccc(O)c1.
What is the InChIKey of 3-pentadecan-2-ylphenol?
The InChIKey is KGRYPZHHOMSQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O/c1-3-4-5-6-7-8-9-10-11-12-13-15-19(2)20-16-14-17-21(22)18-20/h14,16-19,22H,3-13,15H2,1-2H3.
What are the key properties of 3-pentadecan-2-ylphenol?
3-pentadecan-2-ylphenol has a molecular weight of 304.52 g/mol, XLogP of 7.20, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentadecan-2-ylphenol is sourced from PubChem (CID 57199867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).