4-hexylphenol;4-(2-methylbutan-2-yl)phenol

C23H34O2 — CID 70208179

IUPAC4-hexylphenol;4-(2-methylbutan-2-yl)phenol
SMILESCCC(C)(C)c1ccc(O)cc1.CCCCCCc1ccc(O)cc1
InChIInChI=1S/C12H18O.C11H16O/c1-2-3-4-5-6-11-7-9-12(13)10-8-11;1-4-11(2,3)9-5-7-10(12)8-6-9/h7-10,13H,2-6H2,1H3;5-8,12H,4H2,1-3H3
InChIKeySKQUWXZZYYWXRB-UHFFFAOYSA-N
MW342.52 g/mol
LogP6.59
Rot. Bonds7

About 4-hexylphenol;4-(2-methylbutan-2-yl)phenol

4-hexylphenol;4-(2-methylbutan-2-yl)phenol (PubChem CID 70208179) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is 4-hexylphenol;4-(2-methylbutan-2-yl)phenol.

Molecular Properties

Compound Name4-hexylphenol;4-(2-methylbutan-2-yl)phenol
PubChem CID70208179
Molecular FormulaC23H34O2
Molecular Weight342.52 g/mol
Exact Mass342.26
IUPAC Name4-hexylphenol;4-(2-methylbutan-2-yl)phenol
SMILESCCC(C)(C)c1ccc(O)cc1.CCCCCCc1ccc(O)cc1
InChIInChI=1S/C12H18O.C11H16O/c1-2-3-4-5-6-11-7-9-12(13)10-8-11;1-4-11(2,3)9-5-7-10(12)8-6-9/h7-10,13H,2-6H2,1H3;5-8,12H,4H2,1-3H3
InChIKeySKQUWXZZYYWXRB-UHFFFAOYSA-N
XLogP6.59
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-heptylphenyl)-2-methylpropyl]phenol
CID 67225424
4-[2-(4-pentylphenyl)propan-2-yl]phenol
CID 174631363
2,4-bis(2-methylbutan-2-yl)phenol;4-butylphenol
CID 160837498
nickel;4-octylphenol
CID 87833867
tris(4-octylphenol);propane
CID 90866185
CID 162318522
CID 162318522
4-nonylphenol;4-(2-phenylpropan-2-yl)phenol
CID 19993999
calcium;hydride;4-tetradecylphenol
CID 174582359
calcium;hydride;4-octylphenol
CID 173256756
barium(2+);hydride;4-nonylphenol
CID 173156845
4-[2-(4-pentylphenyl)ethyl]phenol
CID 57152203
methanolate;nickel(3+);4-octylphenol
CID 159960852

Frequently Asked Questions

What is the IUPAC name of 4-hexylphenol;4-(2-methylbutan-2-yl)phenol?
The IUPAC name of 4-hexylphenol;4-(2-methylbutan-2-yl)phenol (CID 70208179) is 4-hexylphenol;4-(2-methylbutan-2-yl)phenol.
What is the SMILES notation for 4-hexylphenol;4-(2-methylbutan-2-yl)phenol?
The canonical SMILES for 4-hexylphenol;4-(2-methylbutan-2-yl)phenol is CCC(C)(C)c1ccc(O)cc1.CCCCCCc1ccc(O)cc1.
What is the InChIKey of 4-hexylphenol;4-(2-methylbutan-2-yl)phenol?
The InChIKey is SKQUWXZZYYWXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O.C11H16O/c1-2-3-4-5-6-11-7-9-12(13)10-8-11;1-4-11(2,3)9-5-7-10(12)8-6-9/h7-10,13H,2-6H2,1H3;5-8,12H,4H2,1-3H3.
What are the key properties of 4-hexylphenol;4-(2-methylbutan-2-yl)phenol?
4-hexylphenol;4-(2-methylbutan-2-yl)phenol has a molecular weight of 342.52 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexylphenol;4-(2-methylbutan-2-yl)phenol is sourced from PubChem (CID 70208179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).