4-hexoxyphenol

C12H18O2 — CID 29354

IUPAC4-hexoxyphenol
SMILESCCCCCCOc1ccc(O)cc1
InChIInChI=1S/C12H18O2/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9,13H,2-5,10H2,1H3
InChIKeyXIIIHRLCKLSYNH-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.35
Rot. Bonds6

About 4-hexoxyphenol

4-hexoxyphenol (PubChem CID 29354) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 4-hexoxyphenol.

Molecular Properties

Compound Name4-hexoxyphenol
PubChem CID29354
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name4-hexoxyphenol
SMILESCCCCCCOc1ccc(O)cc1
InChIInChI=1S/C12H18O2/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9,13H,2-5,10H2,1H3
InChIKeyXIIIHRLCKLSYNH-UHFFFAOYSA-N
XLogP3.35
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.35
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-hexoxyphenol?
The IUPAC name of 4-hexoxyphenol (CID 29354) is 4-hexoxyphenol.
What is the SMILES notation for 4-hexoxyphenol?
The canonical SMILES for 4-hexoxyphenol is CCCCCCOc1ccc(O)cc1.
What is the InChIKey of 4-hexoxyphenol?
The InChIKey is XIIIHRLCKLSYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9,13H,2-5,10H2,1H3.
What are the key properties of 4-hexoxyphenol?
4-hexoxyphenol has a molecular weight of 194.27 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxyphenol is sourced from PubChem (CID 29354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).