6-(but-3-ynylamino)-4,4-dimethylhexanoic acid

C12H21NO2 — CID 65287661

IUPAC6-(but-3-ynylamino)-4,4-dimethylhexanoic acid
SMILESC#CCCNCCC(C)(C)CCC(=O)O
InChIInChI=1S/C12H21NO2/c1-4-5-9-13-10-8-12(2,3)7-6-11(14)15/h1,13H,5-10H2,2-3H3,(H,14,15)
InChIKeyDGXZMYZXTOARPY-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.88
Rot. Bonds8

About 6-(but-3-ynylamino)-4,4-dimethylhexanoic acid

6-(but-3-ynylamino)-4,4-dimethylhexanoic acid (PubChem CID 65287661) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 6-(but-3-ynylamino)-4,4-dimethylhexanoic acid.

Molecular Properties

Compound Name6-(but-3-ynylamino)-4,4-dimethylhexanoic acid
PubChem CID65287661
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name6-(but-3-ynylamino)-4,4-dimethylhexanoic acid
SMILESC#CCCNCCC(C)(C)CCC(=O)O
InChIInChI=1S/C12H21NO2/c1-4-5-9-13-10-8-12(2,3)7-6-11(14)15/h1,13H,5-10H2,2-3H3,(H,14,15)
InChIKeyDGXZMYZXTOARPY-UHFFFAOYSA-N
XLogP1.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.88
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

6-(ethylamino)-4,4-dimethylhexanoic acid
CID 65287382
4,4-dimethyl-6-(2-sulfamoylethylamino)hexanoic acid
CID 114385391
4,4-dimethyl-6-(prop-2-ynylcarbamoylamino)hexanoic acid
CID 65285527
6-[(2-amino-2-oxoethyl)amino]-4,4-dimethylhexanoic acid
CID 65287286
6-(decylamino)-4,4-dimethylhexanoic acid
CID 65289065
4,4-dimethyl-6-(nonylamino)hexanoic acid
CID 65287173
6-[[3-(ethylamino)-3-oxopropyl]amino]-4,4-dimethylhexanoic acid
CID 65287716
4,4-dimethyl-6-(pent-4-enylamino)hexanoic acid
CID 65289166
4,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 65284445
6-(3-chloroprop-2-enylamino)-4,4-dimethylhexanoic acid
CID 77064599
6-amino-N-but-3-ynyl-4,4-dimethylhexanamide
CID 65291291
6-(2,4-dimethylpentylamino)-4,4-dimethylhexanoic acid
CID 114200371

Frequently Asked Questions

What is the IUPAC name of 6-(but-3-ynylamino)-4,4-dimethylhexanoic acid?
The IUPAC name of 6-(but-3-ynylamino)-4,4-dimethylhexanoic acid (CID 65287661) is 6-(but-3-ynylamino)-4,4-dimethylhexanoic acid.
What is the SMILES notation for 6-(but-3-ynylamino)-4,4-dimethylhexanoic acid?
The canonical SMILES for 6-(but-3-ynylamino)-4,4-dimethylhexanoic acid is C#CCCNCCC(C)(C)CCC(=O)O.
What is the InChIKey of 6-(but-3-ynylamino)-4,4-dimethylhexanoic acid?
The InChIKey is DGXZMYZXTOARPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-4-5-9-13-10-8-12(2,3)7-6-11(14)15/h1,13H,5-10H2,2-3H3,(H,14,15).
What are the key properties of 6-(but-3-ynylamino)-4,4-dimethylhexanoic acid?
6-(but-3-ynylamino)-4,4-dimethylhexanoic acid has a molecular weight of 211.30 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(but-3-ynylamino)-4,4-dimethylhexanoic acid is sourced from PubChem (CID 65287661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).