4-ethyl-2-[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl]octanoic acid

C24H38O3 — CID 160939367

IUPAC4-ethyl-2-[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl]octanoic acid
SMILESCCCCC(CC)CC(C(=O)O)C(C(=O)c1c(C)cc(C)cc1C)C(C)C
InChIInChI=1S/C24H38O3/c1-8-10-11-19(9-2)14-20(24(26)27)21(15(3)4)23(25)22-17(6)12-16(5)13-18(22)7/h12-13,15,19-21H,8-11,14H2,1-7H3,(H,26,27)
InChIKeyZXHZVTLIKFFJTF-UHFFFAOYSA-N
MW374.57 g/mol
LogP6.37
Rot. Bonds11

About 4-ethyl-2-[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl]octanoic acid

4-ethyl-2-[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl]octanoic acid (PubChem CID 160939367) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is 4-ethyl-2-[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl]octanoic acid.

Molecular Properties

Compound Name4-ethyl-2-[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl]octanoic acid
PubChem CID160939367
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Name4-ethyl-2-[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl]octanoic acid
SMILESCCCCC(CC)CC(C(=O)O)C(C(=O)c1c(C)cc(C)cc1C)C(C)C
InChIInChI=1S/C24H38O3/c1-8-10-11-19(9-2)14-20(24(26)27)21(15(3)4)23(25)22-17(6)12-16(5)13-18(22)7/h12-13,15,19-21H,8-11,14H2,1-7H3,(H,26,27)
InChIKeyZXHZVTLIKFFJTF-UHFFFAOYSA-N
XLogP6.37
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-ethyl-2-[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl]octanoic acid with MolForge

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Related Compounds

4-ethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]octanoic acid;oxophosphane
CID 174386724
2-methyl-1-(2,4,6-trimethylphenyl)butan-1-one
CID 43159904
7-oxo-2-propan-2-yl-7-(2,4,6-trimethylphenyl)heptanoic acid
CID 161040773
2-ethyl-4-methyl-1-(2,4,6-trimethylphenyl)pentan-1-one
CID 174440509
3-ethyl-N-methyl-1-(2,4,6-trimethylphenyl)heptan-1-amine
CID 115805825
3-methylbutyl 2-(2,4,6-trimethylbenzoyl)hexanoate;oxophosphanium
CID 158899311
[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] pentanoate;oxophosphane
CID 174435600
octyl 2-(2,4,6-trimethylbenzoyl)hexanoate
CID 87923398
2-(5,9-diethyltridecan-7-yl)tetradecanedioic acid
CID 87116284
2-butyl-4-ethyloctanoic acid;nickel
CID 87483186
[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyldecanoate;oxophosphane
CID 174399952
[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyldodecanoate;oxophosphane
CID 174399642

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl]octanoic acid?
The IUPAC name of 4-ethyl-2-[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl]octanoic acid (CID 160939367) is 4-ethyl-2-[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl]octanoic acid.
What is the SMILES notation for 4-ethyl-2-[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl]octanoic acid?
The canonical SMILES for 4-ethyl-2-[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl]octanoic acid is CCCCC(CC)CC(C(=O)O)C(C(=O)c1c(C)cc(C)cc1C)C(C)C.
What is the InChIKey of 4-ethyl-2-[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl]octanoic acid?
The InChIKey is ZXHZVTLIKFFJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O3/c1-8-10-11-19(9-2)14-20(24(26)27)21(15(3)4)23(25)22-17(6)12-16(5)13-18(22)7/h12-13,15,19-21H,8-11,14H2,1-7H3,(H,26,27).
What are the key properties of 4-ethyl-2-[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl]octanoic acid?
4-ethyl-2-[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl]octanoic acid has a molecular weight of 374.57 g/mol, XLogP of 6.37, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl]octanoic acid is sourced from PubChem (CID 160939367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).