4-heptoxyphenol

C13H20O2 — CID 25641

IUPAC4-heptoxyphenol
SMILESCCCCCCCOc1ccc(O)cc1
InChIInChI=1S/C13H20O2/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h7-10,14H,2-6,11H2,1H3
InChIKeyHZBABTUFXQLADL-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.74
Rot. Bonds7

About 4-heptoxyphenol

4-heptoxyphenol (PubChem CID 25641) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 4-heptoxyphenol.

Molecular Properties

Compound Name4-heptoxyphenol
PubChem CID25641
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name4-heptoxyphenol
SMILESCCCCCCCOc1ccc(O)cc1
InChIInChI=1S/C13H20O2/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h7-10,14H,2-6,11H2,1H3
InChIKeyHZBABTUFXQLADL-UHFFFAOYSA-N
XLogP3.74
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.74
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-heptoxyphenol?
The IUPAC name of 4-heptoxyphenol (CID 25641) is 4-heptoxyphenol.
What is the SMILES notation for 4-heptoxyphenol?
The canonical SMILES for 4-heptoxyphenol is CCCCCCCOc1ccc(O)cc1.
What is the InChIKey of 4-heptoxyphenol?
The InChIKey is HZBABTUFXQLADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h7-10,14H,2-6,11H2,1H3.
What are the key properties of 4-heptoxyphenol?
4-heptoxyphenol has a molecular weight of 208.30 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxyphenol is sourced from PubChem (CID 25641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).