4-heptylphenol

C13H20O — CID 16143

IUPAC4-heptylphenol
SMILESCCCCCCCc1ccc(O)cc1
InChIInChI=1S/C13H20O/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11,14H,2-7H2,1H3
InChIKeyKNDDEFBFJLKPFE-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.91
Rot. Bonds6

About 4-heptylphenol

4-heptylphenol (PubChem CID 16143) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 4-heptylphenol.

Molecular Properties

Compound Name4-heptylphenol
PubChem CID16143
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name4-heptylphenol
SMILESCCCCCCCc1ccc(O)cc1
InChIInChI=1S/C13H20O/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11,14H,2-7H2,1H3
InChIKeyKNDDEFBFJLKPFE-UHFFFAOYSA-N
XLogP3.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.91
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-heptylphenol?
The IUPAC name of 4-heptylphenol (CID 16143) is 4-heptylphenol.
What is the SMILES notation for 4-heptylphenol?
The canonical SMILES for 4-heptylphenol is CCCCCCCc1ccc(O)cc1.
What is the InChIKey of 4-heptylphenol?
The InChIKey is KNDDEFBFJLKPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11,14H,2-7H2,1H3.
What are the key properties of 4-heptylphenol?
4-heptylphenol has a molecular weight of 192.30 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptylphenol is sourced from PubChem (CID 16143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).