2-(aminomethyl)hex-3-enoic acid

C7H13NO2 — CID 91101212

IUPAC2-(aminomethyl)hex-3-enoic acid
SMILESCCC=CC(CN)C(=O)O
InChIInChI=1S/C7H13NO2/c1-2-3-4-6(5-8)7(9)10/h3-4,6H,2,5,8H2,1H3,(H,9,10)
InChIKeySNJRKQLYHLAILD-UHFFFAOYSA-N
MW143.19 g/mol
LogP0.61
Rot. Bonds4

About 2-(aminomethyl)hex-3-enoic acid

2-(aminomethyl)hex-3-enoic acid (PubChem CID 91101212) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is 2-(aminomethyl)hex-3-enoic acid.

Molecular Properties

Compound Name2-(aminomethyl)hex-3-enoic acid
PubChem CID91101212
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name2-(aminomethyl)hex-3-enoic acid
SMILESCCC=CC(CN)C(=O)O
InChIInChI=1S/C7H13NO2/c1-2-3-4-6(5-8)7(9)10/h3-4,6H,2,5,8H2,1H3,(H,9,10)
InChIKeySNJRKQLYHLAILD-UHFFFAOYSA-N
XLogP0.61
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)hex-3-enoic acid?
The IUPAC name of 2-(aminomethyl)hex-3-enoic acid (CID 91101212) is 2-(aminomethyl)hex-3-enoic acid.
What is the SMILES notation for 2-(aminomethyl)hex-3-enoic acid?
The canonical SMILES for 2-(aminomethyl)hex-3-enoic acid is CCC=CC(CN)C(=O)O.
What is the InChIKey of 2-(aminomethyl)hex-3-enoic acid?
The InChIKey is SNJRKQLYHLAILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2/c1-2-3-4-6(5-8)7(9)10/h3-4,6H,2,5,8H2,1H3,(H,9,10).
What are the key properties of 2-(aminomethyl)hex-3-enoic acid?
2-(aminomethyl)hex-3-enoic acid has a molecular weight of 143.19 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)hex-3-enoic acid is sourced from PubChem (CID 91101212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).