3-butyl-2-hexylphenol

C16H26O — CID 66867063

IUPAC3-butyl-2-hexylphenol
SMILESCCCCCCc1c(O)cccc1CCCC
InChIInChI=1S/C16H26O/c1-3-5-7-8-12-15-14(10-6-4-2)11-9-13-16(15)17/h9,11,13,17H,3-8,10,12H2,1-2H3
InChIKeyMWMXGRQJWZPMBI-UHFFFAOYSA-N
MW234.38 g/mol
LogP4.86
Rot. Bonds8

About 3-butyl-2-hexylphenol

3-butyl-2-hexylphenol (PubChem CID 66867063) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is 3-butyl-2-hexylphenol.

Molecular Properties

Compound Name3-butyl-2-hexylphenol
PubChem CID66867063
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name3-butyl-2-hexylphenol
SMILESCCCCCCc1c(O)cccc1CCCC
InChIInChI=1S/C16H26O/c1-3-5-7-8-12-15-14(10-6-4-2)11-9-13-16(15)17/h9,11,13,17H,3-8,10,12H2,1-2H3
InChIKeyMWMXGRQJWZPMBI-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

2-butyl-3-hexylphenol
CID 141346396
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 3-butyl-2-hexylphenol?
The IUPAC name of 3-butyl-2-hexylphenol (CID 66867063) is 3-butyl-2-hexylphenol.
What is the SMILES notation for 3-butyl-2-hexylphenol?
The canonical SMILES for 3-butyl-2-hexylphenol is CCCCCCc1c(O)cccc1CCCC.
What is the InChIKey of 3-butyl-2-hexylphenol?
The InChIKey is MWMXGRQJWZPMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O/c1-3-5-7-8-12-15-14(10-6-4-2)11-9-13-16(15)17/h9,11,13,17H,3-8,10,12H2,1-2H3.
What are the key properties of 3-butyl-2-hexylphenol?
3-butyl-2-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 3-butyl-2-hexylphenol is sourced from PubChem (CID 66867063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).