4-butyl-4-methylundecanoic acid

C16H32O2 — CID 134441249

IUPAC4-butyl-4-methylundecanoic acid
SMILESCCCCCCCC(C)(CCCC)CCC(=O)O
InChIInChI=1S/C16H32O2/c1-4-6-8-9-10-13-16(3,12-7-5-2)14-11-15(17)18/h4-14H2,1-3H3,(H,17,18)
InChIKeyLVXFELMRKJWESO-UHFFFAOYSA-N
MW256.43 g/mol
LogP5.41
Rot. Bonds12

About 4-butyl-4-methylundecanoic acid

4-butyl-4-methylundecanoic acid (PubChem CID 134441249) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is 4-butyl-4-methylundecanoic acid.

Molecular Properties

Compound Name4-butyl-4-methylundecanoic acid
PubChem CID134441249
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Name4-butyl-4-methylundecanoic acid
SMILESCCCCCCCC(C)(CCCC)CCC(=O)O
InChIInChI=1S/C16H32O2/c1-4-6-8-9-10-13-16(3,12-7-5-2)14-11-15(17)18/h4-14H2,1-3H3,(H,17,18)
InChIKeyLVXFELMRKJWESO-UHFFFAOYSA-N
XLogP5.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.43
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-butyl-4-methylundecanoic 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

4-methyl-4-propylheptanoic acid
CID 155199633
3-(3-butyl-3-methyloctyl)sulfanylpropanoic acid
CID 155140415
tridecane-1,3,3-tricarboxylic acid
CID 154094669
5-butyl-5-methylpentadecane
CID 174700907
nonadecane-1,3,3-tricarboxylic acid
CID 19100519
4-methyl-4-pentyldecanamide
CID 155082374
13-methyl-13-octylhentriacontane
CID 173152457
11-methyl-11-nonylhenicosane
CID 19690388
2,2-di(docosyl)pentanedioic acid
CID 88540847
4,4-dibutyldecanedioic acid
CID 57224939
7-hydroxy-7-methyldodecanoic acid
CID 21420590
2,2-di(undecyl)pentanedioic acid
CID 88541236

Frequently Asked Questions

What is the IUPAC name of 4-butyl-4-methylundecanoic acid?
The IUPAC name of 4-butyl-4-methylundecanoic acid (CID 134441249) is 4-butyl-4-methylundecanoic acid.
What is the SMILES notation for 4-butyl-4-methylundecanoic acid?
The canonical SMILES for 4-butyl-4-methylundecanoic acid is CCCCCCCC(C)(CCCC)CCC(=O)O.
What is the InChIKey of 4-butyl-4-methylundecanoic acid?
The InChIKey is LVXFELMRKJWESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2/c1-4-6-8-9-10-13-16(3,12-7-5-2)14-11-15(17)18/h4-14H2,1-3H3,(H,17,18).
What are the key properties of 4-butyl-4-methylundecanoic acid?
4-butyl-4-methylundecanoic acid has a molecular weight of 256.43 g/mol, XLogP of 5.41, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-4-methylundecanoic acid is sourced from PubChem (CID 134441249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).