2-butyl-3-hexylphenol

C16H26O — CID 141346396

IUPAC2-butyl-3-hexylphenol
SMILESCCCCCCc1cccc(O)c1CCCC
InChIInChI=1S/C16H26O/c1-3-5-7-8-10-14-11-9-13-16(17)15(14)12-6-4-2/h9,11,13,17H,3-8,10,12H2,1-2H3
InChIKeyMDGHTWINXHXZRC-UHFFFAOYSA-N
MW234.38 g/mol
LogP4.86
Rot. Bonds8

About 2-butyl-3-hexylphenol

2-butyl-3-hexylphenol (PubChem CID 141346396) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is 2-butyl-3-hexylphenol.

Molecular Properties

Compound Name2-butyl-3-hexylphenol
PubChem CID141346396
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name2-butyl-3-hexylphenol
SMILESCCCCCCc1cccc(O)c1CCCC
InChIInChI=1S/C16H26O/c1-3-5-7-8-10-14-11-9-13-16(17)15(14)12-6-4-2/h9,11,13,17H,3-8,10,12H2,1-2H3
InChIKeyMDGHTWINXHXZRC-UHFFFAOYSA-N
XLogP4.86
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.86
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

3-butyl-2-hexylphenol
CID 66867063
2,3-di(nonadecyl)phenol
CID 151687635
3-dodecyl-2-nonylphenol;phosphorous acid
CID 71149565
2-dodecyl-3-(10-sulfanyldecyl)phenol
CID 151416798
3-ethyl-2-octylphenol
CID 66867297
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1,2-dibutyl-3-dodecylbenzene
CID 91050964
2-(hydroxymethyl)-3-icosylphenol
CID 54519550
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1,2,3-tri(icosyl)benzene
CID 90987509
4-butyl-2-decyl-3-octylphenol
CID 66866306
2,3-dibutyl-4-nonylphenol
CID 23325139

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-hexylphenol?
The IUPAC name of 2-butyl-3-hexylphenol (CID 141346396) is 2-butyl-3-hexylphenol.
What is the SMILES notation for 2-butyl-3-hexylphenol?
The canonical SMILES for 2-butyl-3-hexylphenol is CCCCCCc1cccc(O)c1CCCC.
What is the InChIKey of 2-butyl-3-hexylphenol?
The InChIKey is MDGHTWINXHXZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O/c1-3-5-7-8-10-14-11-9-13-16(17)15(14)12-6-4-2/h9,11,13,17H,3-8,10,12H2,1-2H3.
What are the key properties of 2-butyl-3-hexylphenol?
2-butyl-3-hexylphenol has a molecular weight of 234.38 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-hexylphenol is sourced from PubChem (CID 141346396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).