2-hexyl-2-hydroxy-1-(2,3,4-trimethylphenyl)octan-1-one

C23H38O2 — CID 141279975

IUPAC2-hexyl-2-hydroxy-1-(2,3,4-trimethylphenyl)octan-1-one
SMILESCCCCCCC(O)(CCCCCC)C(=O)c1ccc(C)c(C)c1C
InChIInChI=1S/C23H38O2/c1-6-8-10-12-16-23(25,17-13-11-9-7-2)22(24)21-15-14-18(3)19(4)20(21)5/h14-15,25H,6-13,16-17H2,1-5H3
InChIKeyFRSJLHRVXJAKLG-UHFFFAOYSA-N
MW346.56 g/mol
LogP6.47
Rot. Bonds12

About 2-hexyl-2-hydroxy-1-(2,3,4-trimethylphenyl)octan-1-one

2-hexyl-2-hydroxy-1-(2,3,4-trimethylphenyl)octan-1-one (PubChem CID 141279975) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is 2-hexyl-2-hydroxy-1-(2,3,4-trimethylphenyl)octan-1-one.

Molecular Properties

Compound Name2-hexyl-2-hydroxy-1-(2,3,4-trimethylphenyl)octan-1-one
PubChem CID141279975
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Name2-hexyl-2-hydroxy-1-(2,3,4-trimethylphenyl)octan-1-one
SMILESCCCCCCC(O)(CCCCCC)C(=O)c1ccc(C)c(C)c1C
InChIInChI=1S/C23H38O2/c1-6-8-10-12-16-23(25,17-13-11-9-7-2)22(24)21-15-14-18(3)19(4)20(21)5/h14-15,25H,6-13,16-17H2,1-5H3
InChIKeyFRSJLHRVXJAKLG-UHFFFAOYSA-N
XLogP6.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-dodecylsulfanylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one
CID 70379646
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CID 70379652
2-heptyl-4-methylbenzene-1,3-dicarboxylic acid
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1-(2,3,4-trimethylphenyl)propan-1-one
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2-(3,4-dimethylphenyl)decan-2-ol
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2-hydroxy-2-pentyloctanoic acid
CID 18462834
(2R)-2-dodecyl-2-hydroxytricosanoic acid
CID 163058779
2,3-dihexyl-4-methylbenzamide
CID 154326325
2-hexyl-2-hydroxyoctanethioic S-acid
CID 88618272
1-(2-methoxy-3,4-dimethylphenyl)heptan-1-one
CID 103435068
3-heptadecyl-4-methylphthalic acid
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1-(2,3,4-trimethylphenyl)ethanone
CID 590291

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-2-hydroxy-1-(2,3,4-trimethylphenyl)octan-1-one?
The IUPAC name of 2-hexyl-2-hydroxy-1-(2,3,4-trimethylphenyl)octan-1-one (CID 141279975) is 2-hexyl-2-hydroxy-1-(2,3,4-trimethylphenyl)octan-1-one.
What is the SMILES notation for 2-hexyl-2-hydroxy-1-(2,3,4-trimethylphenyl)octan-1-one?
The canonical SMILES for 2-hexyl-2-hydroxy-1-(2,3,4-trimethylphenyl)octan-1-one is CCCCCCC(O)(CCCCCC)C(=O)c1ccc(C)c(C)c1C.
What is the InChIKey of 2-hexyl-2-hydroxy-1-(2,3,4-trimethylphenyl)octan-1-one?
The InChIKey is FRSJLHRVXJAKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O2/c1-6-8-10-12-16-23(25,17-13-11-9-7-2)22(24)21-15-14-18(3)19(4)20(21)5/h14-15,25H,6-13,16-17H2,1-5H3.
What are the key properties of 2-hexyl-2-hydroxy-1-(2,3,4-trimethylphenyl)octan-1-one?
2-hexyl-2-hydroxy-1-(2,3,4-trimethylphenyl)octan-1-one has a molecular weight of 346.56 g/mol, XLogP of 6.47, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-2-hydroxy-1-(2,3,4-trimethylphenyl)octan-1-one is sourced from PubChem (CID 141279975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).