2-butyl-4-hexyldodecanoic acid

C22H44O2 — CID 154499879

IUPAC2-butyl-4-hexyldodecanoic acid
SMILESCCCCCCCCC(CCCCCC)CC(CCCC)C(=O)O
InChIInChI=1S/C22H44O2/c1-4-7-10-12-13-15-17-20(16-14-11-8-5-2)19-21(22(23)24)18-9-6-3/h20-21H,4-19H2,1-3H3,(H,23,24)
InChIKeySPZJKRILYOTHQI-UHFFFAOYSA-N
MW340.59 g/mol
LogP7.60
Rot. Bonds18

About 2-butyl-4-hexyldodecanoic acid

2-butyl-4-hexyldodecanoic acid (PubChem CID 154499879) has the molecular formula C22H44O2 and a molecular weight of 340.59 g/mol. Its IUPAC name is 2-butyl-4-hexyldodecanoic acid.

Molecular Properties

Compound Name2-butyl-4-hexyldodecanoic acid
PubChem CID154499879
Molecular FormulaC22H44O2
Molecular Weight340.59 g/mol
Exact Mass340.33
IUPAC Name2-butyl-4-hexyldodecanoic acid
SMILESCCCCCCCCC(CCCCCC)CC(CCCC)C(=O)O
InChIInChI=1S/C22H44O2/c1-4-7-10-12-13-15-17-20(16-14-11-8-5-2)19-21(22(23)24)18-9-6-3/h20-21H,4-19H2,1-3H3,(H,23,24)
InChIKeySPZJKRILYOTHQI-UHFFFAOYSA-N
XLogP7.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.59
LogP ≤ 57.60
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

4-butyl-2-octyldecanoic acid
CID 87603205
2-(2-butyloctyl)pentadecanoic acid
CID 24947833
2-decyl-4-hexyldodecanoic acid
CID 23195131
2-(2-butyloctyl)-12-methyltridecanoic acid
CID 24947832
4-ethyl-2-hexyloctanoic acid
CID 23205425
2-nonyl-4-tridecylpentanedioic acid
CID 87929882
12-hexyl-2-(2-octyldodecyl)-13-oxotriacontanoic acid
CID 87788902
2-methyl-10-(2-propylheptyl)undecanedioic acid
CID 87578743
(2S)-2-butyldecanoic acid
CID 98176194
5-methyl-2-(2-propylhexyl)heptadecanoic acid
CID 142716426
2-butyl-4-ethyloctanoic acid;nickel
CID 87483186
2-(2-butyltetradecyl)propanedioic acid
CID 174968707

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-hexyldodecanoic acid?
The IUPAC name of 2-butyl-4-hexyldodecanoic acid (CID 154499879) is 2-butyl-4-hexyldodecanoic acid.
What is the SMILES notation for 2-butyl-4-hexyldodecanoic acid?
The canonical SMILES for 2-butyl-4-hexyldodecanoic acid is CCCCCCCCC(CCCCCC)CC(CCCC)C(=O)O.
What is the InChIKey of 2-butyl-4-hexyldodecanoic acid?
The InChIKey is SPZJKRILYOTHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2/c1-4-7-10-12-13-15-17-20(16-14-11-8-5-2)19-21(22(23)24)18-9-6-3/h20-21H,4-19H2,1-3H3,(H,23,24).
What are the key properties of 2-butyl-4-hexyldodecanoic acid?
2-butyl-4-hexyldodecanoic acid has a molecular weight of 340.59 g/mol, XLogP of 7.60, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-hexyldodecanoic acid is sourced from PubChem (CID 154499879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).