2-butyl-4-methylundecanoic acid

C16H32O2 — CID 170848284

IUPAC2-butyl-4-methylundecanoic acid
SMILESCCCCCCCC(C)CC(CCCC)C(=O)O
InChIInChI=1S/C16H32O2/c1-4-6-8-9-10-11-14(3)13-15(16(17)18)12-7-5-2/h14-15H,4-13H2,1-3H3,(H,17,18)
InChIKeyPKQAQUCYFDPFHU-UHFFFAOYSA-N
MW256.43 g/mol
LogP5.26
Rot. Bonds12

About 2-butyl-4-methylundecanoic acid

2-butyl-4-methylundecanoic acid (PubChem CID 170848284) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is 2-butyl-4-methylundecanoic acid.

Molecular Properties

Compound Name2-butyl-4-methylundecanoic acid
PubChem CID170848284
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Name2-butyl-4-methylundecanoic acid
SMILESCCCCCCCC(C)CC(CCCC)C(=O)O
InChIInChI=1S/C16H32O2/c1-4-6-8-9-10-11-14(3)13-15(16(17)18)12-7-5-2/h14-15H,4-13H2,1-3H3,(H,17,18)
InChIKeyPKQAQUCYFDPFHU-UHFFFAOYSA-N
XLogP5.26
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 ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(2-methyloctyl)hexadecanoic acid
CID 174649727
2-heptyl-4-methylhexadecanedioic acid
CID 174745209
2-nonyl-4-tridecylpentanedioic acid
CID 87929882
azane;2-(4-hydroxy-2-methylbutyl)octadecanoic acid
CID 174875304
2-hexadecyl-8-methylicosanoic acid
CID 87355804
(2S)-2-butyldecanoic acid
CID 98176194
2-butyl-4-hexyldodecanoic acid
CID 154499879
4-butyl-2-octyldecanoic acid
CID 87603205
2-(2-butyloctyl)pentadecanoic acid
CID 24947833
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625
2-hexylpentacosanoic acid
CID 158257677
2-pentyldodecanoic acid
CID 18521426

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-methylundecanoic acid?
The IUPAC name of 2-butyl-4-methylundecanoic acid (CID 170848284) is 2-butyl-4-methylundecanoic acid.
What is the SMILES notation for 2-butyl-4-methylundecanoic acid?
The canonical SMILES for 2-butyl-4-methylundecanoic acid is CCCCCCCC(C)CC(CCCC)C(=O)O.
What is the InChIKey of 2-butyl-4-methylundecanoic acid?
The InChIKey is PKQAQUCYFDPFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2/c1-4-6-8-9-10-11-14(3)13-15(16(17)18)12-7-5-2/h14-15H,4-13H2,1-3H3,(H,17,18).
What are the key properties of 2-butyl-4-methylundecanoic acid?
2-butyl-4-methylundecanoic acid has a molecular weight of 256.43 g/mol, XLogP of 5.26, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-methylundecanoic acid is sourced from PubChem (CID 170848284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).