6-oxo-6-(prop-2-ynylamino)hexanoic acid

C9H13NO3 — CID 43529221

IUPAC6-oxo-6-(prop-2-ynylamino)hexanoic acid
SMILESC#CCNC(=O)CCCCC(=O)O
InChIInChI=1S/C9H13NO3/c1-2-7-10-8(11)5-3-4-6-9(12)13/h1H,3-7H2,(H,10,11)(H,12,13)
InChIKeyFFGGPPZPXWFKJN-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.38
Rot. Bonds6

About 6-oxo-6-(prop-2-ynylamino)hexanoic acid

6-oxo-6-(prop-2-ynylamino)hexanoic acid (PubChem CID 43529221) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 6-oxo-6-(prop-2-ynylamino)hexanoic acid.

Molecular Properties

Compound Name6-oxo-6-(prop-2-ynylamino)hexanoic acid
PubChem CID43529221
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name6-oxo-6-(prop-2-ynylamino)hexanoic acid
SMILESC#CCNC(=O)CCCCC(=O)O
InChIInChI=1S/C9H13NO3/c1-2-7-10-8(11)5-3-4-6-9(12)13/h1H,3-7H2,(H,10,11)(H,12,13)
InChIKeyFFGGPPZPXWFKJN-UHFFFAOYSA-N
XLogP0.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.38
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

N-prop-2-ynyl-11-sulfanylundecanamide
CID 102527200
N,N'-bis(prop-2-ynyl)octadec-9-enediamide
CID 90949780
4-amino-N-prop-2-ynylbutanamide
CID 24695167
N,N'-bis(prop-2-ynyl)icos-10-enediamide;ethane
CID 143956023
4-(prop-2-ynylcarbamoylamino)butanoic acid
CID 61192126
methyl-[6-oxo-6-(prop-2-ynylamino)hexoxy]phosphinic acid
CID 122427742
6-(prop-2-ynylcarbamoyloxy)hexanoic acid
CID 144591332
oxane-2,6-dione;5-oxo-5-(prop-2-ynylamino)pentanoic acid;prop-2-yn-1-amine
CID 158637201
20-(ethylamino)-20-oxoicosanoic acid
CID 59533791
4-phenyl-N-prop-2-ynylbutanamide
CID 60769101
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563

Frequently Asked Questions

What is the IUPAC name of 6-oxo-6-(prop-2-ynylamino)hexanoic acid?
The IUPAC name of 6-oxo-6-(prop-2-ynylamino)hexanoic acid (CID 43529221) is 6-oxo-6-(prop-2-ynylamino)hexanoic acid.
What is the SMILES notation for 6-oxo-6-(prop-2-ynylamino)hexanoic acid?
The canonical SMILES for 6-oxo-6-(prop-2-ynylamino)hexanoic acid is C#CCNC(=O)CCCCC(=O)O.
What is the InChIKey of 6-oxo-6-(prop-2-ynylamino)hexanoic acid?
The InChIKey is FFGGPPZPXWFKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-2-7-10-8(11)5-3-4-6-9(12)13/h1H,3-7H2,(H,10,11)(H,12,13).
What are the key properties of 6-oxo-6-(prop-2-ynylamino)hexanoic acid?
6-oxo-6-(prop-2-ynylamino)hexanoic acid has a molecular weight of 183.21 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-6-(prop-2-ynylamino)hexanoic acid is sourced from PubChem (CID 43529221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).