2-butyloctanoic acid;dodecanoic acid

C24H48O4 — CID 88793942

IUPAC2-butyloctanoic acid;dodecanoic acid
SMILESCCCCCCC(CCCC)C(=O)O.CCCCCCCCCCCC(=O)O
InChIInChI=1S/2C12H24O2/c1-3-5-7-8-10-11(12(13)14)9-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h11H,3-10H2,1-2H3,(H,13,14);2-11H2,1H3,(H,13,14)
InChIKeyUHSQDCVWLNTJGD-UHFFFAOYSA-N
MW400.64 g/mol
LogP7.84
Rot. Bonds19

About 2-butyloctanoic acid;dodecanoic acid

2-butyloctanoic acid;dodecanoic acid (PubChem CID 88793942) has the molecular formula C24H48O4 and a molecular weight of 400.64 g/mol. Its IUPAC name is 2-butyloctanoic acid;dodecanoic acid.

Molecular Properties

Compound Name2-butyloctanoic acid;dodecanoic acid
PubChem CID88793942
Molecular FormulaC24H48O4
Molecular Weight400.64 g/mol
Exact Mass400.36
IUPAC Name2-butyloctanoic acid;dodecanoic acid
SMILESCCCCCCC(CCCC)C(=O)O.CCCCCCCCCCCC(=O)O
InChIInChI=1S/2C12H24O2/c1-3-5-7-8-10-11(12(13)14)9-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h11H,3-10H2,1-2H3,(H,13,14);2-11H2,1H3,(H,13,14)
InChIKeyUHSQDCVWLNTJGD-UHFFFAOYSA-N
XLogP7.84
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.64
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dodecanoic acid;2-hexyldodecanoic acid
CID 161039741
2-octyltridecanedioic acid
CID 4026101
2-octylheptanedioic acid
CID 14718571
2-octyltetradecanedioic acid
CID 21327661
hexanedioic acid;2-octyldodecanoic acid
CID 175292744
hentriacontane-1,19,26-tricarboxylic acid
CID 174861570
2-decyldecanedioic acid
CID 154173290
2-tetradecyloctadecanedioic acid
CID 57131280
2-decylhexanedioic acid;2-octylhexanedioic acid
CID 87982352
2-heptylpentanedioic acid
CID 18353896
(2S)-2-butyldecanoic acid
CID 98176194
2,5-dioctyldecanedioic acid
CID 57235020

Frequently Asked Questions

What is the IUPAC name of 2-butyloctanoic acid;dodecanoic acid?
The IUPAC name of 2-butyloctanoic acid;dodecanoic acid (CID 88793942) is 2-butyloctanoic acid;dodecanoic acid.
What is the SMILES notation for 2-butyloctanoic acid;dodecanoic acid?
The canonical SMILES for 2-butyloctanoic acid;dodecanoic acid is CCCCCCC(CCCC)C(=O)O.CCCCCCCCCCCC(=O)O.
What is the InChIKey of 2-butyloctanoic acid;dodecanoic acid?
The InChIKey is UHSQDCVWLNTJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H24O2/c1-3-5-7-8-10-11(12(13)14)9-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h11H,3-10H2,1-2H3,(H,13,14);2-11H2,1H3,(H,13,14).
What are the key properties of 2-butyloctanoic acid;dodecanoic acid?
2-butyloctanoic acid;dodecanoic acid has a molecular weight of 400.64 g/mol, XLogP of 7.84, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyloctanoic acid;dodecanoic acid is sourced from PubChem (CID 88793942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).