6-(3-chloroprop-2-enylamino)-4,4-dimethylhexanoic acid

C11H20ClNO2 — CID 77064599

IUPAC6-(3-chloroprop-2-enylamino)-4,4-dimethylhexanoic acid
SMILESCC(C)(CCNCC=CCl)CCC(=O)O
InChIInChI=1S/C11H20ClNO2/c1-11(2,5-4-10(14)15)6-9-13-8-3-7-12/h3,7,13H,4-6,8-9H2,1-2H3,(H,14,15)
InChIKeyYRXAYERZVWVIAA-UHFFFAOYSA-N
MW233.74 g/mol
LogP2.61
Rot. Bonds8

About 6-(3-chloroprop-2-enylamino)-4,4-dimethylhexanoic acid

6-(3-chloroprop-2-enylamino)-4,4-dimethylhexanoic acid (PubChem CID 77064599) has the molecular formula C11H20ClNO2 and a molecular weight of 233.74 g/mol. Its IUPAC name is 6-(3-chloroprop-2-enylamino)-4,4-dimethylhexanoic acid.

Molecular Properties

Compound Name6-(3-chloroprop-2-enylamino)-4,4-dimethylhexanoic acid
PubChem CID77064599
Molecular FormulaC11H20ClNO2
Molecular Weight233.74 g/mol
Exact Mass233.12
IUPAC Name6-(3-chloroprop-2-enylamino)-4,4-dimethylhexanoic acid
SMILESCC(C)(CCNCC=CCl)CCC(=O)O
InChIInChI=1S/C11H20ClNO2/c1-11(2,5-4-10(14)15)6-9-13-8-3-7-12/h3,7,13H,4-6,8-9H2,1-2H3,(H,14,15)
InChIKeyYRXAYERZVWVIAA-UHFFFAOYSA-N
XLogP2.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.74
LogP ≤ 52.61
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

6-(ethylamino)-4,4-dimethylhexanoic acid
CID 65287382
6-[(2-amino-2-oxoethyl)amino]-4,4-dimethylhexanoic acid
CID 65287286
4,4-dimethyl-6-(2-sulfamoylethylamino)hexanoic acid
CID 114385391
6-[[3-(ethylamino)-3-oxopropyl]amino]-4,4-dimethylhexanoic acid
CID 65287716
4,4-dimethyl-6-(pent-4-enylamino)hexanoic acid
CID 65289166
6-(decylamino)-4,4-dimethylhexanoic acid
CID 65289065
4,4-dimethyl-6-(nonylamino)hexanoic acid
CID 65287173
6-(but-3-ynylamino)-4,4-dimethylhexanoic acid
CID 65287661
6-(2,4-dimethylpentylamino)-4,4-dimethylhexanoic acid
CID 114200371
4,4-dimethyl-6-[(1-methylimidazol-2-yl)methylamino]hexanoic acid
CID 65287582
6-[(2-chlorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287822
4,4-dimethyl-6-(propanoylamino)hexanoic acid
CID 65284298

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloroprop-2-enylamino)-4,4-dimethylhexanoic acid?
The IUPAC name of 6-(3-chloroprop-2-enylamino)-4,4-dimethylhexanoic acid (CID 77064599) is 6-(3-chloroprop-2-enylamino)-4,4-dimethylhexanoic acid.
What is the SMILES notation for 6-(3-chloroprop-2-enylamino)-4,4-dimethylhexanoic acid?
The canonical SMILES for 6-(3-chloroprop-2-enylamino)-4,4-dimethylhexanoic acid is CC(C)(CCNCC=CCl)CCC(=O)O.
What is the InChIKey of 6-(3-chloroprop-2-enylamino)-4,4-dimethylhexanoic acid?
The InChIKey is YRXAYERZVWVIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO2/c1-11(2,5-4-10(14)15)6-9-13-8-3-7-12/h3,7,13H,4-6,8-9H2,1-2H3,(H,14,15).
What are the key properties of 6-(3-chloroprop-2-enylamino)-4,4-dimethylhexanoic acid?
6-(3-chloroprop-2-enylamino)-4,4-dimethylhexanoic acid has a molecular weight of 233.74 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloroprop-2-enylamino)-4,4-dimethylhexanoic acid is sourced from PubChem (CID 77064599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).