4-methyl-3-pentylphenol

C12H18O — CID 127027205

IUPAC4-methyl-3-pentylphenol
SMILESCCCCCc1cc(O)ccc1C
InChIInChI=1S/C12H18O/c1-3-4-5-6-11-9-12(13)8-7-10(11)2/h7-9,13H,3-6H2,1-2H3
InChIKeyQASHTXHUEUCURX-UHFFFAOYSA-N
MW178.28 g/mol
LogP3.43
Rot. Bonds4

About 4-methyl-3-pentylphenol

4-methyl-3-pentylphenol (PubChem CID 127027205) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is 4-methyl-3-pentylphenol.

Molecular Properties

Compound Name4-methyl-3-pentylphenol
PubChem CID127027205
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name4-methyl-3-pentylphenol
SMILESCCCCCc1cc(O)ccc1C
InChIInChI=1S/C12H18O/c1-3-4-5-6-11-9-12(13)8-7-10(11)2/h7-9,13H,3-6H2,1-2H3
InChIKeyQASHTXHUEUCURX-UHFFFAOYSA-N
XLogP3.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.43
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-pentylphenol?
The IUPAC name of 4-methyl-3-pentylphenol (CID 127027205) is 4-methyl-3-pentylphenol.
What is the SMILES notation for 4-methyl-3-pentylphenol?
The canonical SMILES for 4-methyl-3-pentylphenol is CCCCCc1cc(O)ccc1C.
What is the InChIKey of 4-methyl-3-pentylphenol?
The InChIKey is QASHTXHUEUCURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-3-4-5-6-11-9-12(13)8-7-10(11)2/h7-9,13H,3-6H2,1-2H3.
What are the key properties of 4-methyl-3-pentylphenol?
4-methyl-3-pentylphenol has a molecular weight of 178.28 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-pentylphenol is sourced from PubChem (CID 127027205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).