3-[(E)-2-aminoethenyl]-5-methylhexanoic acid

C9H17NO2 — CID 137422286

IUPAC3-[(E)-2-aminoethenyl]-5-methylhexanoic acid
SMILESCC(C)CC(/C=C/N)CC(=O)O
InChIInChI=1S/C9H17NO2/c1-7(2)5-8(3-4-10)6-9(11)12/h3-4,7-8H,5-6,10H2,1-2H3,(H,11,12)/b4-3+
InChIKeyFRCLSVBYFIXGKV-ONEGZZNKSA-N
MW171.24 g/mol
LogP1.60
Rot. Bonds5

About 3-[(E)-2-aminoethenyl]-5-methylhexanoic acid

3-[(E)-2-aminoethenyl]-5-methylhexanoic acid (PubChem CID 137422286) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-[(E)-2-aminoethenyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[(E)-2-aminoethenyl]-5-methylhexanoic acid
PubChem CID137422286
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name3-[(E)-2-aminoethenyl]-5-methylhexanoic acid
SMILESCC(C)CC(/C=C/N)CC(=O)O
InChIInChI=1S/C9H17NO2/c1-7(2)5-8(3-4-10)6-9(11)12/h3-4,7-8H,5-6,10H2,1-2H3,(H,11,12)/b4-3+
InChIKeyFRCLSVBYFIXGKV-ONEGZZNKSA-N
XLogP1.60
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(Z,3R,6R)-3-hydroxy-6,8-dimethylnon-4-enoic acid
CID 125475724
hydrazine;3-methylbutanoic acid
CID 175217584
3-methylbutanoic acid
CID 20849036
3-(aminomethyl)-5-methylhexanoic acid
CID 4715169
(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid
CID 157049939
argon;3-methylbutanoic acid
CID 158006921
CID 87948469
CID 87948469
4-amino-2-methylbut-3-enoic acid
CID 54452883
3-amino-4,5,7-trimethyloctanoic acid
CID 11435610
potassium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride
CID 172995124
sodium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride
CID 173084628
3-formamido-5-methylhexanoic acid
CID 83618480

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-aminoethenyl]-5-methylhexanoic acid?
The IUPAC name of 3-[(E)-2-aminoethenyl]-5-methylhexanoic acid (CID 137422286) is 3-[(E)-2-aminoethenyl]-5-methylhexanoic acid.
What is the SMILES notation for 3-[(E)-2-aminoethenyl]-5-methylhexanoic acid?
The canonical SMILES for 3-[(E)-2-aminoethenyl]-5-methylhexanoic acid is CC(C)CC(/C=C/N)CC(=O)O.
What is the InChIKey of 3-[(E)-2-aminoethenyl]-5-methylhexanoic acid?
The InChIKey is FRCLSVBYFIXGKV-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H17NO2/c1-7(2)5-8(3-4-10)6-9(11)12/h3-4,7-8H,5-6,10H2,1-2H3,(H,11,12)/b4-3+.
What are the key properties of 3-[(E)-2-aminoethenyl]-5-methylhexanoic acid?
3-[(E)-2-aminoethenyl]-5-methylhexanoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-aminoethenyl]-5-methylhexanoic acid is sourced from PubChem (CID 137422286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).