3-hexyl-4-methylbenzene-1,2-diol

C13H20O2 — CID 174877498

IUPAC3-hexyl-4-methylbenzene-1,2-diol
SMILESCCCCCCc1c(C)ccc(O)c1O
InChIInChI=1S/C13H20O2/c1-3-4-5-6-7-11-10(2)8-9-12(14)13(11)15/h8-9,14-15H,3-7H2,1-2H3
InChIKeyJIBZOSFZFURTIC-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.53
Rot. Bonds5

About 3-hexyl-4-methylbenzene-1,2-diol

3-hexyl-4-methylbenzene-1,2-diol (PubChem CID 174877498) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-hexyl-4-methylbenzene-1,2-diol.

Molecular Properties

Compound Name3-hexyl-4-methylbenzene-1,2-diol
PubChem CID174877498
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name3-hexyl-4-methylbenzene-1,2-diol
SMILESCCCCCCc1c(C)ccc(O)c1O
InChIInChI=1S/C13H20O2/c1-3-4-5-6-7-11-10(2)8-9-12(14)13(11)15/h8-9,14-15H,3-7H2,1-2H3
InChIKeyJIBZOSFZFURTIC-UHFFFAOYSA-N
XLogP3.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-4-methyl-2-nonylphenol
CID 66865942
2-heptyl-4-methyl-3-propylphenol
CID 66865859
2,3-dihexylbenzene-1,4-diol
CID 69329716
2-(dimethylamino)-4-methyl-3-nonylphenol
CID 19906462
2-hexyl-3-methylphenol
CID 28322
2-methyl-3-octylbenzene-1,4-diol
CID 67742656
2-chloro-3-dodecylbenzene-1,4-diol
CID 54013851
3,4-diheptyl-2-hexylphenol
CID 66866250
2-pentylbenzene-1,3-diol
CID 15007741
6-(octylamino)-5-pentylnaphthalene-1,2-diol
CID 21033232
2,3-dimethyl-6-octylphenol
CID 141122420
4-butyl-2-decyl-3-octylphenol
CID 66866306

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-4-methylbenzene-1,2-diol?
The IUPAC name of 3-hexyl-4-methylbenzene-1,2-diol (CID 174877498) is 3-hexyl-4-methylbenzene-1,2-diol.
What is the SMILES notation for 3-hexyl-4-methylbenzene-1,2-diol?
The canonical SMILES for 3-hexyl-4-methylbenzene-1,2-diol is CCCCCCc1c(C)ccc(O)c1O.
What is the InChIKey of 3-hexyl-4-methylbenzene-1,2-diol?
The InChIKey is JIBZOSFZFURTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-3-4-5-6-7-11-10(2)8-9-12(14)13(11)15/h8-9,14-15H,3-7H2,1-2H3.
What are the key properties of 3-hexyl-4-methylbenzene-1,2-diol?
3-hexyl-4-methylbenzene-1,2-diol has a molecular weight of 208.30 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-4-methylbenzene-1,2-diol is sourced from PubChem (CID 174877498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).