2-methyl-2-[5-oxo-5-(2,4,6-trimethylphenyl)pentyl]dodecanoic acid

C27H44O3 — CID 159864700

IUPAC2-methyl-2-[5-oxo-5-(2,4,6-trimethylphenyl)pentyl]dodecanoic acid
SMILESCCCCCCCCCCC(C)(CCCCC(=O)c1c(C)cc(C)cc1C)C(=O)O
InChIInChI=1S/C27H44O3/c1-6-7-8-9-10-11-12-14-17-27(5,26(29)30)18-15-13-16-24(28)25-22(3)19-21(2)20-23(25)4/h19-20H,6-18H2,1-5H3,(H,29,30)
InChIKeyCDRRBWHEDNGEJF-UHFFFAOYSA-N
MW416.65 g/mol
LogP7.98
Rot. Bonds16

About 2-methyl-2-[5-oxo-5-(2,4,6-trimethylphenyl)pentyl]dodecanoic acid

2-methyl-2-[5-oxo-5-(2,4,6-trimethylphenyl)pentyl]dodecanoic acid (PubChem CID 159864700) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is 2-methyl-2-[5-oxo-5-(2,4,6-trimethylphenyl)pentyl]dodecanoic acid.

Molecular Properties

Compound Name2-methyl-2-[5-oxo-5-(2,4,6-trimethylphenyl)pentyl]dodecanoic acid
PubChem CID159864700
Molecular FormulaC27H44O3
Molecular Weight416.65 g/mol
Exact Mass416.33
IUPAC Name2-methyl-2-[5-oxo-5-(2,4,6-trimethylphenyl)pentyl]dodecanoic acid
SMILESCCCCCCCCCCC(C)(CCCCC(=O)c1c(C)cc(C)cc1C)C(=O)O
InChIInChI=1S/C27H44O3/c1-6-7-8-9-10-11-12-14-17-27(5,26(29)30)18-15-13-16-24(28)25-22(3)19-21(2)20-23(25)4/h19-20H,6-18H2,1-5H3,(H,29,30)
InChIKeyCDRRBWHEDNGEJF-UHFFFAOYSA-N
XLogP7.98
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-2-[5-oxo-5-(2,4,6-trimethylphenyl)pentyl]dodecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-decyl-2-methyltetradecanoic acid
CID 611890
2-decyl-2-methylicosanoic acid
CID 174997379
2-hexyl-2-methyldecanoic acid
CID 86051716
2-hexyl-2-methyldodecanedioic acid
CID 90370691
1-(2,6-dimethylphenyl)nonan-1-one
CID 114026790
azanium;2-butyl-2-methylhexadecanoic acid;chloride
CID 161127184
2-butyl-2-methylhexanoic acid
CID 15930803
2-methyl-2-propylnonanedioic acid
CID 160508376
2-(8-fluorooctyl)-2-methylpentadecanoic acid
CID 175368880
2-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]octanoic acid
CID 159234446
7-oxo-2-propan-2-yl-7-(2,4,6-trimethylphenyl)heptanoic acid
CID 161040773
hexane;1-[2-hydroxy-4-methyl-6-(2-oxopropyl)phenyl]octan-1-one
CID 145304643

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[5-oxo-5-(2,4,6-trimethylphenyl)pentyl]dodecanoic acid?
The IUPAC name of 2-methyl-2-[5-oxo-5-(2,4,6-trimethylphenyl)pentyl]dodecanoic acid (CID 159864700) is 2-methyl-2-[5-oxo-5-(2,4,6-trimethylphenyl)pentyl]dodecanoic acid.
What is the SMILES notation for 2-methyl-2-[5-oxo-5-(2,4,6-trimethylphenyl)pentyl]dodecanoic acid?
The canonical SMILES for 2-methyl-2-[5-oxo-5-(2,4,6-trimethylphenyl)pentyl]dodecanoic acid is CCCCCCCCCCC(C)(CCCCC(=O)c1c(C)cc(C)cc1C)C(=O)O.
What is the InChIKey of 2-methyl-2-[5-oxo-5-(2,4,6-trimethylphenyl)pentyl]dodecanoic acid?
The InChIKey is CDRRBWHEDNGEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O3/c1-6-7-8-9-10-11-12-14-17-27(5,26(29)30)18-15-13-16-24(28)25-22(3)19-21(2)20-23(25)4/h19-20H,6-18H2,1-5H3,(H,29,30).
What are the key properties of 2-methyl-2-[5-oxo-5-(2,4,6-trimethylphenyl)pentyl]dodecanoic acid?
2-methyl-2-[5-oxo-5-(2,4,6-trimethylphenyl)pentyl]dodecanoic acid has a molecular weight of 416.65 g/mol, XLogP of 7.98, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[5-oxo-5-(2,4,6-trimethylphenyl)pentyl]dodecanoic acid is sourced from PubChem (CID 159864700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).