4-hexylphenol

C12H18O — CID 17132

IUPAC4-hexylphenol
SMILESCCCCCCc1ccc(O)cc1
InChIInChI=1S/C12H18O/c1-2-3-4-5-6-11-7-9-12(13)10-8-11/h7-10,13H,2-6H2,1H3
InChIKeySZWBRVPZWJYIHI-UHFFFAOYSA-N
MW178.28 g/mol
LogP3.52
Rot. Bonds5

About 4-hexylphenol

4-hexylphenol (PubChem CID 17132) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is 4-hexylphenol.

Molecular Properties

Compound Name4-hexylphenol
PubChem CID17132
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name4-hexylphenol
SMILESCCCCCCc1ccc(O)cc1
InChIInChI=1S/C12H18O/c1-2-3-4-5-6-11-7-9-12(13)10-8-11/h7-10,13H,2-6H2,1H3
InChIKeySZWBRVPZWJYIHI-UHFFFAOYSA-N
XLogP3.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.52
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-hexylphenol?
The IUPAC name of 4-hexylphenol (CID 17132) is 4-hexylphenol.
What is the SMILES notation for 4-hexylphenol?
The canonical SMILES for 4-hexylphenol is CCCCCCc1ccc(O)cc1.
What is the InChIKey of 4-hexylphenol?
The InChIKey is SZWBRVPZWJYIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-2-3-4-5-6-11-7-9-12(13)10-8-11/h7-10,13H,2-6H2,1H3.
What are the key properties of 4-hexylphenol?
4-hexylphenol has a molecular weight of 178.28 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexylphenol is sourced from PubChem (CID 17132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).