4-pentoxyphenol

C11H16O2 — CID 29353

IUPAC4-pentoxyphenol
SMILESCCCCCOc1ccc(O)cc1
InChIInChI=1S/C11H16O2/c1-2-3-4-9-13-11-7-5-10(12)6-8-11/h5-8,12H,2-4,9H2,1H3
InChIKeyJCLFHZLOKITRCE-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.96
Rot. Bonds5

About 4-pentoxyphenol

4-pentoxyphenol (PubChem CID 29353) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 4-pentoxyphenol.

Molecular Properties

Compound Name4-pentoxyphenol
PubChem CID29353
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name4-pentoxyphenol
SMILESCCCCCOc1ccc(O)cc1
InChIInChI=1S/C11H16O2/c1-2-3-4-9-13-11-7-5-10(12)6-8-11/h5-8,12H,2-4,9H2,1H3
InChIKeyJCLFHZLOKITRCE-UHFFFAOYSA-N
XLogP2.96
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-pentoxyphenol?
The IUPAC name of 4-pentoxyphenol (CID 29353) is 4-pentoxyphenol.
What is the SMILES notation for 4-pentoxyphenol?
The canonical SMILES for 4-pentoxyphenol is CCCCCOc1ccc(O)cc1.
What is the InChIKey of 4-pentoxyphenol?
The InChIKey is JCLFHZLOKITRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-2-3-4-9-13-11-7-5-10(12)6-8-11/h5-8,12H,2-4,9H2,1H3.
What are the key properties of 4-pentoxyphenol?
4-pentoxyphenol has a molecular weight of 180.25 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentoxyphenol is sourced from PubChem (CID 29353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).