2-octylphenol

C14H22O — CID 13700

IUPAC2-octylphenol
SMILESCCCCCCCCc1ccccc1O
InChIInChI=1S/C14H22O/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)15/h8-9,11-12,15H,2-7,10H2,1H3
InChIKeyDUIOKRXOKLLURE-UHFFFAOYSA-N
MW206.33 g/mol
LogP4.30
Rot. Bonds7

About 2-octylphenol

2-octylphenol (PubChem CID 13700) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 2-octylphenol.

Molecular Properties

Compound Name2-octylphenol
PubChem CID13700
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name2-octylphenol
SMILESCCCCCCCCc1ccccc1O
InChIInChI=1S/C14H22O/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)15/h8-9,11-12,15H,2-7,10H2,1H3
InChIKeyDUIOKRXOKLLURE-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 2-octylphenol?
The IUPAC name of 2-octylphenol (CID 13700) is 2-octylphenol.
What is the SMILES notation for 2-octylphenol?
The canonical SMILES for 2-octylphenol is CCCCCCCCc1ccccc1O.
What is the InChIKey of 2-octylphenol?
The InChIKey is DUIOKRXOKLLURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)15/h8-9,11-12,15H,2-7,10H2,1H3.
What are the key properties of 2-octylphenol?
2-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 2-octylphenol is sourced from PubChem (CID 13700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).