4-octan-2-ylphenol;4-octylphenol

C28H44O2 — CID 157081049

IUPAC4-octan-2-ylphenol;4-octylphenol
SMILESCCCCCCC(C)c1ccc(O)cc1.CCCCCCCCc1ccc(O)cc1
InChIInChI=1S/2C14H22O/c1-3-4-5-6-7-12(2)13-8-10-14(15)11-9-13;1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h8-12,15H,3-7H2,1-2H3;9-12,15H,2-8H2,1H3
InChIKeyADNUREFRXUIYFR-UHFFFAOYSA-N
MW412.66 g/mol
LogP8.76
Rot. Bonds13

About 4-octan-2-ylphenol;4-octylphenol

4-octan-2-ylphenol;4-octylphenol (PubChem CID 157081049) has the molecular formula C28H44O2 and a molecular weight of 412.66 g/mol. Its IUPAC name is 4-octan-2-ylphenol;4-octylphenol.

Molecular Properties

Compound Name4-octan-2-ylphenol;4-octylphenol
PubChem CID157081049
Molecular FormulaC28H44O2
Molecular Weight412.66 g/mol
Exact Mass412.33
IUPAC Name4-octan-2-ylphenol;4-octylphenol
SMILESCCCCCCC(C)c1ccc(O)cc1.CCCCCCCCc1ccc(O)cc1
InChIInChI=1S/2C14H22O/c1-3-4-5-6-7-12(2)13-8-10-14(15)11-9-13;1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h8-12,15H,3-7H2,1-2H3;9-12,15H,2-8H2,1H3
InChIKeyADNUREFRXUIYFR-UHFFFAOYSA-N
XLogP8.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 58.76
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-hexan-2-ylphenol
CID 12579179
tris(4-octylphenol);propane
CID 90866185
CID 162318522
CID 162318522
nickel;4-octylphenol
CID 87833867
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
calcium;4-dodecylphenol;hydride;sulfane
CID 174796411
(4-pentylphenyl) 4-octan-2-ylbenzoate
CID 158623539
4-(3-heptyldodecyl)phenol
CID 118876079

Frequently Asked Questions

What is the IUPAC name of 4-octan-2-ylphenol;4-octylphenol?
The IUPAC name of 4-octan-2-ylphenol;4-octylphenol (CID 157081049) is 4-octan-2-ylphenol;4-octylphenol.
What is the SMILES notation for 4-octan-2-ylphenol;4-octylphenol?
The canonical SMILES for 4-octan-2-ylphenol;4-octylphenol is CCCCCCC(C)c1ccc(O)cc1.CCCCCCCCc1ccc(O)cc1.
What is the InChIKey of 4-octan-2-ylphenol;4-octylphenol?
The InChIKey is ADNUREFRXUIYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H22O/c1-3-4-5-6-7-12(2)13-8-10-14(15)11-9-13;1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h8-12,15H,3-7H2,1-2H3;9-12,15H,2-8H2,1H3.
What are the key properties of 4-octan-2-ylphenol;4-octylphenol?
4-octan-2-ylphenol;4-octylphenol has a molecular weight of 412.66 g/mol, XLogP of 8.76, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octan-2-ylphenol;4-octylphenol is sourced from PubChem (CID 157081049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).