6-(2-butyloctanoylamino)hexanoic acid

C18H35NO3 — CID 175445274

IUPAC6-(2-butyloctanoylamino)hexanoic acid
SMILESCCCCCCC(CCCC)C(=O)NCCCCCC(=O)O
InChIInChI=1S/C18H35NO3/c1-3-5-7-9-13-16(12-6-4-2)18(22)19-15-11-8-10-14-17(20)21/h16H,3-15H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyLMKCFTWUVWENAI-UHFFFAOYSA-N
MW313.48 g/mol
LogP4.52
Rot. Bonds15

About 6-(2-butyloctanoylamino)hexanoic acid

6-(2-butyloctanoylamino)hexanoic acid (PubChem CID 175445274) has the molecular formula C18H35NO3 and a molecular weight of 313.48 g/mol. Its IUPAC name is 6-(2-butyloctanoylamino)hexanoic acid.

Molecular Properties

Compound Name6-(2-butyloctanoylamino)hexanoic acid
PubChem CID175445274
Molecular FormulaC18H35NO3
Molecular Weight313.48 g/mol
Exact Mass313.26
IUPAC Name6-(2-butyloctanoylamino)hexanoic acid
SMILESCCCCCCC(CCCC)C(=O)NCCCCCC(=O)O
InChIInChI=1S/C18H35NO3/c1-3-5-7-9-13-16(12-6-4-2)18(22)19-15-11-8-10-14-17(20)21/h16H,3-15H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyLMKCFTWUVWENAI-UHFFFAOYSA-N
XLogP4.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.48
LogP ≤ 54.52
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

7-(2-propylpentanoylamino)heptanoic acid
CID 82985548
N-octadecyl-2-octylicosanamide
CID 154636535
2-butyloctanoic acid;dodecanoic acid
CID 88793942
12-acetyloctadecanoic acid
CID 23455085
hexanedioic acid;2-octyldodecanoic acid
CID 175292744
2-octyltetradecanedioic acid
CID 21327661
dodecanoic acid;2-hexyldodecanoic acid
CID 161039741
2-octyltridecanedioic acid
CID 4026101
2-octylheptanedioic acid
CID 14718571
hentriacontane-1,19,26-tricarboxylic acid
CID 174861570
2-ethyl-N-pentylhexanamide
CID 5123867
2-decyldecanedioic acid
CID 154173290

Frequently Asked Questions

What is the IUPAC name of 6-(2-butyloctanoylamino)hexanoic acid?
The IUPAC name of 6-(2-butyloctanoylamino)hexanoic acid (CID 175445274) is 6-(2-butyloctanoylamino)hexanoic acid.
What is the SMILES notation for 6-(2-butyloctanoylamino)hexanoic acid?
The canonical SMILES for 6-(2-butyloctanoylamino)hexanoic acid is CCCCCCC(CCCC)C(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-(2-butyloctanoylamino)hexanoic acid?
The InChIKey is LMKCFTWUVWENAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO3/c1-3-5-7-9-13-16(12-6-4-2)18(22)19-15-11-8-10-14-17(20)21/h16H,3-15H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of 6-(2-butyloctanoylamino)hexanoic acid?
6-(2-butyloctanoylamino)hexanoic acid has a molecular weight of 313.48 g/mol, XLogP of 4.52, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-butyloctanoylamino)hexanoic acid is sourced from PubChem (CID 175445274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).