6-(but-2-ynoylamino)hexanoic acid

C10H15NO3 — CID 107986364

IUPAC6-(but-2-ynoylamino)hexanoic acid
SMILESCC#CC(=O)NCCCCCC(=O)O
InChIInChI=1S/C10H15NO3/c1-2-6-9(12)11-8-5-3-4-7-10(13)14/h3-5,7-8H2,1H3,(H,11,12)(H,13,14)
InChIKeyLYHKCTLOXTWEJB-UHFFFAOYSA-N
MW197.23 g/mol
LogP0.77
Rot. Bonds6

About 6-(but-2-ynoylamino)hexanoic acid

6-(but-2-ynoylamino)hexanoic acid (PubChem CID 107986364) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 6-(but-2-ynoylamino)hexanoic acid.

Molecular Properties

Compound Name6-(but-2-ynoylamino)hexanoic acid
PubChem CID107986364
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name6-(but-2-ynoylamino)hexanoic acid
SMILESCC#CC(=O)NCCCCCC(=O)O
InChIInChI=1S/C10H15NO3/c1-2-6-9(12)11-8-5-3-4-7-10(13)14/h3-5,7-8H2,1H3,(H,11,12)(H,13,14)
InChIKeyLYHKCTLOXTWEJB-UHFFFAOYSA-N
XLogP0.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(but-2-ynoylamino)propanoic acid
CID 107986385
6-acetamidohexanoic acid;methane
CID 163527023
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563
6-(methoxycarbonylamino)hexanoic acid
CID 22382374
4-[2-(but-2-ynoylamino)ethyl]heptanoic acid
CID 107986729
12-(4-carboxybutanoylamino)dodecanoic acid
CID 141106762
6-[[2-(5-carboxypentylamino)-2-sulfanylideneethanethioyl]amino]hexanoic acid
CID 3033251
azane;6-[6-(5-carboxypentanoylamino)hexylamino]-6-oxohexanoic acid
CID 170853910
gold;heptanedioic acid
CID 174896169
N-(3-cyanopropyl)but-2-ynamide
CID 130918641
7-(butylcarbamoylamino)heptanoic acid
CID 28786256

Frequently Asked Questions

What is the IUPAC name of 6-(but-2-ynoylamino)hexanoic acid?
The IUPAC name of 6-(but-2-ynoylamino)hexanoic acid (CID 107986364) is 6-(but-2-ynoylamino)hexanoic acid.
What is the SMILES notation for 6-(but-2-ynoylamino)hexanoic acid?
The canonical SMILES for 6-(but-2-ynoylamino)hexanoic acid is CC#CC(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-(but-2-ynoylamino)hexanoic acid?
The InChIKey is LYHKCTLOXTWEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-2-6-9(12)11-8-5-3-4-7-10(13)14/h3-5,7-8H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 6-(but-2-ynoylamino)hexanoic acid?
6-(but-2-ynoylamino)hexanoic acid has a molecular weight of 197.23 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(but-2-ynoylamino)hexanoic acid is sourced from PubChem (CID 107986364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).