4-octylphenol

C14H22O — CID 15730

IUPAC4-octylphenol
SMILESCCCCCCCCc1ccc(O)cc1
InChIInChI=1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3
InChIKeyNTDQQZYCCIDJRK-UHFFFAOYSA-N
MW206.33 g/mol
LogP4.30
Rot. Bonds7

About 4-octylphenol

4-octylphenol (PubChem CID 15730) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 4-octylphenol.

Molecular Properties

Compound Name4-octylphenol
PubChem CID15730
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name4-octylphenol
SMILESCCCCCCCCc1ccc(O)cc1
InChIInChI=1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3
InChIKeyNTDQQZYCCIDJRK-UHFFFAOYSA-N
XLogP4.30
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 54.30
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-octylphenol?
The IUPAC name of 4-octylphenol (CID 15730) is 4-octylphenol.
What is the SMILES notation for 4-octylphenol?
The canonical SMILES for 4-octylphenol is CCCCCCCCc1ccc(O)cc1.
What is the InChIKey of 4-octylphenol?
The InChIKey is NTDQQZYCCIDJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3.
What are the key properties of 4-octylphenol?
4-octylphenol has a molecular weight of 206.33 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octylphenol is sourced from PubChem (CID 15730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).