3-methylphenol

C28H32O4 — CID 67925627

IUPAC3-methylphenol
SMILESCc1cccc(O)c1.Cc1cccc(O)c1.Cc1cccc(O)c1.Cc1cccc(O)c1
InChIInChI=1S/4C7H8O/c4*1-6-3-2-4-7(8)5-6/h4*2-5,8H,1H3
InChIKeyQALLLNIMHQPAIG-UHFFFAOYSA-N
MW432.56 g/mol
LogP6.80
Rot. Bonds

About 3-methylphenol

3-methylphenol (PubChem CID 67925627) has the molecular formula C28H32O4 and a molecular weight of 432.56 g/mol. Its IUPAC name is 3-methylphenol.

Molecular Properties

Compound Name3-methylphenol
PubChem CID67925627
Molecular FormulaC28H32O4
Molecular Weight432.56 g/mol
Exact Mass432.23
IUPAC Name3-methylphenol
SMILESCc1cccc(O)c1.Cc1cccc(O)c1.Cc1cccc(O)c1.Cc1cccc(O)c1
InChIInChI=1S/4C7H8O/c4*1-6-3-2-4-7(8)5-6/h4*2-5,8H,1H3
InChIKeyQALLLNIMHQPAIG-UHFFFAOYSA-N
XLogP6.80
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 56.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

sodium 3-methylphenol
CID 21278687
carbanide;3-methylphenol;yttrium
CID 161376652
3-methylphenol;sulfuric acid
CID 70180616
3-methylphenol thiocyanate
CID 20976814
bis(4-methylaniline);3-methylphenol
CID 144604707
2,2-dimethylpropane;ethane;3-methylphenol;propane
CID 143588830
3-methylphenol;4-methylphenol;propane
CID 157147188
bis(cyclopenta-1,3-diene);3-methylphenol
CID 67864963
3-methylphenol;pentan-3-one
CID 174814011
3-methylphenol;naphthalen-1-ol
CID 66623772
4-methylbenzoic acid;3-methylphenol
CID 159152247
2,6-ditert-butyl-4-methylphenol;3-methylphenol
CID 141330574

Frequently Asked Questions

What is the IUPAC name of 3-methylphenol?
The IUPAC name of 3-methylphenol (CID 67925627) is 3-methylphenol.
What is the SMILES notation for 3-methylphenol?
The canonical SMILES for 3-methylphenol is Cc1cccc(O)c1.Cc1cccc(O)c1.Cc1cccc(O)c1.Cc1cccc(O)c1.
What is the InChIKey of 3-methylphenol?
The InChIKey is QALLLNIMHQPAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/4C7H8O/c4*1-6-3-2-4-7(8)5-6/h4*2-5,8H,1H3.
What are the key properties of 3-methylphenol?
3-methylphenol has a molecular weight of 432.56 g/mol, XLogP of 6.80, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylphenol is sourced from PubChem (CID 67925627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).