2-hexyl-3-methylphenol

C13H20O — CID 28322

IUPAC2-hexyl-3-methylphenol
SMILESCCCCCCc1c(C)cccc1O
InChIInChI=1S/C13H20O/c1-3-4-5-6-9-12-11(2)8-7-10-13(12)14/h7-8,10,14H,3-6,9H2,1-2H3
InChIKeyAOKSOKUXKQEENT-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.82
Rot. Bonds5

About 2-hexyl-3-methylphenol

2-hexyl-3-methylphenol (PubChem CID 28322) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 2-hexyl-3-methylphenol.

Molecular Properties

Compound Name2-hexyl-3-methylphenol
PubChem CID28322
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name2-hexyl-3-methylphenol
SMILESCCCCCCc1c(C)cccc1O
InChIInChI=1S/C13H20O/c1-3-4-5-6-9-12-11(2)8-7-10-13(12)14/h7-8,10,14H,3-6,9H2,1-2H3
InChIKeyAOKSOKUXKQEENT-UHFFFAOYSA-N
XLogP3.82
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-hexyl-3-methylphenol 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

2-butyl-3-methylphenol
CID 174788119
2-pentylbenzene-1,3-diol
CID 15007741
2-butyl-3-methylphenol;2,3-dimethylphenol
CID 67848527
3-butyl-2-hexylphenol
CID 66867063
2-butyl-3-hexylphenol
CID 141346396
2,3-dihexylbenzene-1,4-diol
CID 69329716
2,3-di(nonadecyl)phenol
CID 151687635
3-amino-2-decylphenol
CID 70595254
3-ethyl-2-octylphenol
CID 66867297
3-chloro-2-heptylphenol
CID 71090054
3-ethyl-4-methyl-2-nonylphenol
CID 66865942
2-heptyl-4-methyl-3-propylphenol
CID 66865859

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-3-methylphenol?
The IUPAC name of 2-hexyl-3-methylphenol (CID 28322) is 2-hexyl-3-methylphenol.
What is the SMILES notation for 2-hexyl-3-methylphenol?
The canonical SMILES for 2-hexyl-3-methylphenol is CCCCCCc1c(C)cccc1O.
What is the InChIKey of 2-hexyl-3-methylphenol?
The InChIKey is AOKSOKUXKQEENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-3-4-5-6-9-12-11(2)8-7-10-13(12)14/h7-8,10,14H,3-6,9H2,1-2H3.
What are the key properties of 2-hexyl-3-methylphenol?
2-hexyl-3-methylphenol has a molecular weight of 192.30 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-3-methylphenol is sourced from PubChem (CID 28322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).