2-(2-butyloctyl)-12-methyltridecanoic acid

C26H52O2 — CID 24947832

IUPAC2-(2-butyloctyl)-12-methyltridecanoic acid
SMILESCCCCCCC(CCCC)CC(CCCCCCCCCC(C)C)C(=O)O
InChIInChI=1S/C26H52O2/c1-5-7-9-16-20-24(19-8-6-2)22-25(26(27)28)21-17-14-12-10-11-13-15-18-23(3)4/h23-25H,5-22H2,1-4H3,(H,27,28)
InChIKeyBPIRDZZATXORIC-UHFFFAOYSA-N
MW396.70 g/mol
LogP9.02
Rot. Bonds21

About 2-(2-butyloctyl)-12-methyltridecanoic acid

2-(2-butyloctyl)-12-methyltridecanoic acid (PubChem CID 24947832) has the molecular formula C26H52O2 and a molecular weight of 396.70 g/mol. Its IUPAC name is 2-(2-butyloctyl)-12-methyltridecanoic acid.

Molecular Properties

Compound Name2-(2-butyloctyl)-12-methyltridecanoic acid
PubChem CID24947832
Molecular FormulaC26H52O2
Molecular Weight396.70 g/mol
Exact Mass396.40
IUPAC Name2-(2-butyloctyl)-12-methyltridecanoic acid
SMILESCCCCCCC(CCCC)CC(CCCCCCCCCC(C)C)C(=O)O
InChIInChI=1S/C26H52O2/c1-5-7-9-16-20-24(19-8-6-2)22-25(26(27)28)21-17-14-12-10-11-13-15-18-23(3)4/h23-25H,5-22H2,1-4H3,(H,27,28)
InChIKeyBPIRDZZATXORIC-UHFFFAOYSA-N
XLogP9.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.70
LogP ≤ 59.02
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

2-butyl-4-hexyldodecanoic acid
CID 154499879
4-butyl-2-octyldecanoic acid
CID 87603205
2-(2-butyloctyl)pentadecanoic acid
CID 24947833
2-decyl-4-hexyldodecanoic acid
CID 23195131
4-ethyl-2-hexyloctanoic acid
CID 23205425
2-butyl-18-methylnonadecanoic acid
CID 22376972
4,20-dimethyl-2-(2-propylhexyl)henicosanoic acid
CID 142716367
4,13-dimethyl-2-(2-propylhexyl)tetradecanoic acid
CID 142716327
2-(2-ethylbutyl)-12-methyltridecanoic acid
CID 141197707
2-methyl-10-(2-propylheptyl)undecanedioic acid
CID 87578743
2-nonyl-4-tridecylpentanedioic acid
CID 87929882
5-methyl-2-(2-propylhexyl)heptadecanoic acid
CID 142716426

Frequently Asked Questions

What is the IUPAC name of 2-(2-butyloctyl)-12-methyltridecanoic acid?
The IUPAC name of 2-(2-butyloctyl)-12-methyltridecanoic acid (CID 24947832) is 2-(2-butyloctyl)-12-methyltridecanoic acid.
What is the SMILES notation for 2-(2-butyloctyl)-12-methyltridecanoic acid?
The canonical SMILES for 2-(2-butyloctyl)-12-methyltridecanoic acid is CCCCCCC(CCCC)CC(CCCCCCCCCC(C)C)C(=O)O.
What is the InChIKey of 2-(2-butyloctyl)-12-methyltridecanoic acid?
The InChIKey is BPIRDZZATXORIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O2/c1-5-7-9-16-20-24(19-8-6-2)22-25(26(27)28)21-17-14-12-10-11-13-15-18-23(3)4/h23-25H,5-22H2,1-4H3,(H,27,28).
What are the key properties of 2-(2-butyloctyl)-12-methyltridecanoic acid?
2-(2-butyloctyl)-12-methyltridecanoic acid has a molecular weight of 396.70 g/mol, XLogP of 9.02, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butyloctyl)-12-methyltridecanoic acid is sourced from PubChem (CID 24947832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).