6-amino-2-methylidenehex-5-enoic acid

C7H11NO2 — CID 173204863

IUPAC6-amino-2-methylidenehex-5-enoic acid
SMILESC=C(CCC=CN)C(=O)O
InChIInChI=1S/C7H11NO2/c1-6(7(9)10)4-2-3-5-8/h3,5H,1-2,4,8H2,(H,9,10)
InChIKeyIXIVBQPQXFGOLZ-UHFFFAOYSA-N
MW141.17 g/mol
LogP0.88
Rot. Bonds4

About 6-amino-2-methylidenehex-5-enoic acid

6-amino-2-methylidenehex-5-enoic acid (PubChem CID 173204863) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 6-amino-2-methylidenehex-5-enoic acid.

Molecular Properties

Compound Name6-amino-2-methylidenehex-5-enoic acid
PubChem CID173204863
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name6-amino-2-methylidenehex-5-enoic acid
SMILESC=C(CCC=CN)C(=O)O
InChIInChI=1S/C7H11NO2/c1-6(7(9)10)4-2-3-5-8/h3,5H,1-2,4,8H2,(H,9,10)
InChIKeyIXIVBQPQXFGOLZ-UHFFFAOYSA-N
XLogP0.88
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-methylidenehex-5-enoic acid?
The IUPAC name of 6-amino-2-methylidenehex-5-enoic acid (CID 173204863) is 6-amino-2-methylidenehex-5-enoic acid.
What is the SMILES notation for 6-amino-2-methylidenehex-5-enoic acid?
The canonical SMILES for 6-amino-2-methylidenehex-5-enoic acid is C=C(CCC=CN)C(=O)O.
What is the InChIKey of 6-amino-2-methylidenehex-5-enoic acid?
The InChIKey is IXIVBQPQXFGOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-6(7(9)10)4-2-3-5-8/h3,5H,1-2,4,8H2,(H,9,10).
What are the key properties of 6-amino-2-methylidenehex-5-enoic acid?
6-amino-2-methylidenehex-5-enoic acid has a molecular weight of 141.17 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-methylidenehex-5-enoic acid is sourced from PubChem (CID 173204863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).