2-[acetyl(propyl)amino]octanoic acid

C13H25NO3 — CID 63702958

IUPAC2-[acetyl(propyl)amino]octanoic acid
SMILESCCCCCCC(C(=O)O)N(CCC)C(C)=O
InChIInChI=1S/C13H25NO3/c1-4-6-7-8-9-12(13(16)17)14(10-5-2)11(3)15/h12H,4-10H2,1-3H3,(H,16,17)
InChIKeyKJNJPOZEZQKVRG-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.67
Rot. Bonds9

About 2-[acetyl(propyl)amino]octanoic acid

2-[acetyl(propyl)amino]octanoic acid (PubChem CID 63702958) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[acetyl(propyl)amino]octanoic acid.

Molecular Properties

Compound Name2-[acetyl(propyl)amino]octanoic acid
PubChem CID63702958
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name2-[acetyl(propyl)amino]octanoic acid
SMILESCCCCCCC(C(=O)O)N(CCC)C(C)=O
InChIInChI=1S/C13H25NO3/c1-4-6-7-8-9-12(13(16)17)14(10-5-2)11(3)15/h12H,4-10H2,1-3H3,(H,16,17)
InChIKeyKJNJPOZEZQKVRG-UHFFFAOYSA-N
XLogP2.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)tetracosanoic acid
CID 19101458
2-[dodecyl(methyl)amino]icosanoic acid
CID 139370856
2-(dimethylamino)pentadecanoic acid;hydrochloride
CID 87499144
2-(dimethylamino)tetradecanoic acid;hydroiodide
CID 122684236
2-(dimethylamino)hexacosanoic acid;hydrobromide
CID 173436774
2-[acetyl(propyl)amino]-3-hydroxypropanoic acid
CID 104711278
2-[acetyl(propan-2-yl)amino]nonanoic acid
CID 55234606
2-[2-[1-carboxyheptyl(ethyl)amino]ethyl-ethylamino]octanoic acid
CID 100970199
2-(dimethylamino)hexadecanoic acid;methoxymethane
CID 175149537
2-(dimethylamino)icosanoic acid;2-(dimethylamino)propanoic acid
CID 174688872
2-[acetyl(cyclopropyl)amino]octanoic acid
CID 55232991
2-(diethylamino)heptanoic acid
CID 43803668

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(propyl)amino]octanoic acid?
The IUPAC name of 2-[acetyl(propyl)amino]octanoic acid (CID 63702958) is 2-[acetyl(propyl)amino]octanoic acid.
What is the SMILES notation for 2-[acetyl(propyl)amino]octanoic acid?
The canonical SMILES for 2-[acetyl(propyl)amino]octanoic acid is CCCCCCC(C(=O)O)N(CCC)C(C)=O.
What is the InChIKey of 2-[acetyl(propyl)amino]octanoic acid?
The InChIKey is KJNJPOZEZQKVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-4-6-7-8-9-12(13(16)17)14(10-5-2)11(3)15/h12H,4-10H2,1-3H3,(H,16,17).
What are the key properties of 2-[acetyl(propyl)amino]octanoic acid?
2-[acetyl(propyl)amino]octanoic acid has a molecular weight of 243.35 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(propyl)amino]octanoic acid is sourced from PubChem (CID 63702958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).