4-(3-heptyldodecyl)phenol

C25H44O — CID 118876079

IUPAC4-(3-heptyldodecyl)phenol
SMILESCCCCCCCCCC(CCCCCCC)CCc1ccc(O)cc1
InChIInChI=1S/C25H44O/c1-3-5-7-9-10-12-14-16-23(15-13-11-8-6-4-2)17-18-24-19-21-25(26)22-20-24/h19-23,26H,3-18H2,1-2H3
InChIKeyZNNSYSONIGLBLW-UHFFFAOYSA-N
MW360.63 g/mol
LogP8.44
Rot. Bonds17

About 4-(3-heptyldodecyl)phenol

4-(3-heptyldodecyl)phenol (PubChem CID 118876079) has the molecular formula C25H44O and a molecular weight of 360.63 g/mol. Its IUPAC name is 4-(3-heptyldodecyl)phenol.

Molecular Properties

Compound Name4-(3-heptyldodecyl)phenol
PubChem CID118876079
Molecular FormulaC25H44O
Molecular Weight360.63 g/mol
Exact Mass360.34
IUPAC Name4-(3-heptyldodecyl)phenol
SMILESCCCCCCCCCC(CCCCCCC)CCc1ccc(O)cc1
InChIInChI=1S/C25H44O/c1-3-5-7-9-10-12-14-16-23(15-13-11-8-6-4-2)17-18-24-19-21-25(26)22-20-24/h19-23,26H,3-18H2,1-2H3
InChIKeyZNNSYSONIGLBLW-UHFFFAOYSA-N
XLogP8.44
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.63
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(2-butyltetradecyl)phenol
CID 70630098
4-(2-butylheptyl)phenol
CID 118370129
tris(4-octylphenol);propane
CID 90866185
CID 162318522
CID 162318522
nickel;4-octylphenol
CID 87833867
4-(3-tetradecylheptadecyl)pyridine
CID 90972273
calcium;hydride;4-tetradecylphenol
CID 174582359
barium(2+);hydride;4-nonylphenol
CID 173156845
calcium;hydride;4-octylphenol
CID 173256756
4-octan-2-ylphenol;4-octylphenol
CID 157081049
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-(3-heptyldodecyl)phenol?
The IUPAC name of 4-(3-heptyldodecyl)phenol (CID 118876079) is 4-(3-heptyldodecyl)phenol.
What is the SMILES notation for 4-(3-heptyldodecyl)phenol?
The canonical SMILES for 4-(3-heptyldodecyl)phenol is CCCCCCCCCC(CCCCCCC)CCc1ccc(O)cc1.
What is the InChIKey of 4-(3-heptyldodecyl)phenol?
The InChIKey is ZNNSYSONIGLBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O/c1-3-5-7-9-10-12-14-16-23(15-13-11-8-6-4-2)17-18-24-19-21-25(26)22-20-24/h19-23,26H,3-18H2,1-2H3.
What are the key properties of 4-(3-heptyldodecyl)phenol?
4-(3-heptyldodecyl)phenol has a molecular weight of 360.63 g/mol, XLogP of 8.44, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-heptyldodecyl)phenol is sourced from PubChem (CID 118876079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).