3-butyl-4-methylphenol;2-methylhexane

C18H32O — CID 142056802

IUPAC3-butyl-4-methylphenol;2-methylhexane
SMILESCCCCC(C)C.CCCCc1cc(O)ccc1C
InChIInChI=1S/C11H16O.C7H16/c1-3-4-5-10-8-11(12)7-6-9(10)2;1-4-5-6-7(2)3/h6-8,12H,3-5H2,1-2H3;7H,4-6H2,1-3H3
InChIKeyZETDQOZZRGLPPI-UHFFFAOYSA-N
MW264.45 g/mol
LogP5.88
Rot. Bonds6

About 3-butyl-4-methylphenol;2-methylhexane

3-butyl-4-methylphenol;2-methylhexane (PubChem CID 142056802) has the molecular formula C18H32O and a molecular weight of 264.45 g/mol. Its IUPAC name is 3-butyl-4-methylphenol;2-methylhexane.

Molecular Properties

Compound Name3-butyl-4-methylphenol;2-methylhexane
PubChem CID142056802
Molecular FormulaC18H32O
Molecular Weight264.45 g/mol
Exact Mass264.25
IUPAC Name3-butyl-4-methylphenol;2-methylhexane
SMILESCCCCC(C)C.CCCCc1cc(O)ccc1C
InChIInChI=1S/C11H16O.C7H16/c1-3-4-5-10-8-11(12)7-6-9(10)2;1-4-5-6-7(2)3/h6-8,12H,3-5H2,1-2H3;7H,4-6H2,1-3H3
InChIKeyZETDQOZZRGLPPI-UHFFFAOYSA-N
XLogP5.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.45
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-methylhexane;4-methylphenol
CID 144980508
3-[(3S)-3-aminobutyl]-4-methylphenol
CID 130741104
3-(3-aminobutyl)-4-methylphenol
CID 130001431
3-butyl-4-(2-butyl-4-hydroxyphenyl)phenol
CID 23353932
3-[5-(2-butyl-5-hydroxyphenyl)-3,3-dimethoxypentyl]-4-methylphenol
CID 134510319
ethane;3-ethyl-4-methylphenol;2-methylbutane;propane
CID 142020100
4-(13-methyltetradecyl)benzene-1,3-diol
CID 10268006
3-methyl-4-octylphenol
CID 67863636
4-methyl-3-(5-methylhex-4-enyl)phenol
CID 53361663
2-butyl-4-[4-(3-butyl-4-methylphenyl)butyl]-1-methylbenzene
CID 123599336
4-bromo-3-hexylphenol
CID 15007737
2-(3,7,11,15-tetramethylhexadecyl)benzene-1,4-diol
CID 10385750

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-methylphenol;2-methylhexane?
The IUPAC name of 3-butyl-4-methylphenol;2-methylhexane (CID 142056802) is 3-butyl-4-methylphenol;2-methylhexane.
What is the SMILES notation for 3-butyl-4-methylphenol;2-methylhexane?
The canonical SMILES for 3-butyl-4-methylphenol;2-methylhexane is CCCCC(C)C.CCCCc1cc(O)ccc1C.
What is the InChIKey of 3-butyl-4-methylphenol;2-methylhexane?
The InChIKey is ZETDQOZZRGLPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O.C7H16/c1-3-4-5-10-8-11(12)7-6-9(10)2;1-4-5-6-7(2)3/h6-8,12H,3-5H2,1-2H3;7H,4-6H2,1-3H3.
What are the key properties of 3-butyl-4-methylphenol;2-methylhexane?
3-butyl-4-methylphenol;2-methylhexane has a molecular weight of 264.45 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-methylphenol;2-methylhexane is sourced from PubChem (CID 142056802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).