2-(2-butyloctyl)pentadecanoic acid

C27H54O2 — CID 24947833

IUPAC2-(2-butyloctyl)pentadecanoic acid
SMILESCCCCCCCCCCCCCC(CC(CCCC)CCCCCC)C(=O)O
InChIInChI=1S/C27H54O2/c1-4-7-10-12-13-14-15-16-17-18-20-23-26(27(28)29)24-25(21-9-6-3)22-19-11-8-5-2/h25-26H,4-24H2,1-3H3,(H,28,29)
InChIKeyYYHDKKHACYSBLO-UHFFFAOYSA-N
MW410.73 g/mol
LogP9.56
Rot. Bonds23

About 2-(2-butyloctyl)pentadecanoic acid

2-(2-butyloctyl)pentadecanoic acid (PubChem CID 24947833) has the molecular formula C27H54O2 and a molecular weight of 410.73 g/mol. Its IUPAC name is 2-(2-butyloctyl)pentadecanoic acid.

Molecular Properties

Compound Name2-(2-butyloctyl)pentadecanoic acid
PubChem CID24947833
Molecular FormulaC27H54O2
Molecular Weight410.73 g/mol
Exact Mass410.41
IUPAC Name2-(2-butyloctyl)pentadecanoic acid
SMILESCCCCCCCCCCCCCC(CC(CCCC)CCCCCC)C(=O)O
InChIInChI=1S/C27H54O2/c1-4-7-10-12-13-14-15-16-17-18-20-23-26(27(28)29)24-25(21-9-6-3)22-19-11-8-5-2/h25-26H,4-24H2,1-3H3,(H,28,29)
InChIKeyYYHDKKHACYSBLO-UHFFFAOYSA-N
XLogP9.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.73
LogP ≤ 59.56
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-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-(2-butyloctyl)pentadecanoic acid?
The IUPAC name of 2-(2-butyloctyl)pentadecanoic acid (CID 24947833) is 2-(2-butyloctyl)pentadecanoic acid.
What is the SMILES notation for 2-(2-butyloctyl)pentadecanoic acid?
The canonical SMILES for 2-(2-butyloctyl)pentadecanoic acid is CCCCCCCCCCCCCC(CC(CCCC)CCCCCC)C(=O)O.
What is the InChIKey of 2-(2-butyloctyl)pentadecanoic acid?
The InChIKey is YYHDKKHACYSBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O2/c1-4-7-10-12-13-14-15-16-17-18-20-23-26(27(28)29)24-25(21-9-6-3)22-19-11-8-5-2/h25-26H,4-24H2,1-3H3,(H,28,29).
What are the key properties of 2-(2-butyloctyl)pentadecanoic acid?
2-(2-butyloctyl)pentadecanoic acid has a molecular weight of 410.73 g/mol, XLogP of 9.56, 23 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butyloctyl)pentadecanoic acid is sourced from PubChem (CID 24947833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).