3-aminobut-2-enoic acid;hex-2-en-4-yne

C10H15NO2 — CID 173356677

IUPAC3-aminobut-2-enoic acid;hex-2-en-4-yne
SMILESCC#CC=CC.CC(N)=CC(=O)O
InChIInChI=1S/C6H8.C4H7NO2/c1-3-5-6-4-2;1-3(5)2-4(6)7/h3,5H,1-2H3;2H,5H2,1H3,(H,6,7)
InChIKeyOKAXWBPGJMIEOS-UHFFFAOYSA-N
MW181.23 g/mol
LogP1.52
Rot. Bonds1

About 3-aminobut-2-enoic acid;hex-2-en-4-yne

3-aminobut-2-enoic acid;hex-2-en-4-yne (PubChem CID 173356677) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 3-aminobut-2-enoic acid;hex-2-en-4-yne.

Molecular Properties

Compound Name3-aminobut-2-enoic acid;hex-2-en-4-yne
PubChem CID173356677
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name3-aminobut-2-enoic acid;hex-2-en-4-yne
SMILESCC#CC=CC.CC(N)=CC(=O)O
InChIInChI=1S/C6H8.C4H7NO2/c1-3-5-6-4-2;1-3(5)2-4(6)7/h3,5H,1-2H3;2H,5H2,1H3,(H,6,7)
InChIKeyOKAXWBPGJMIEOS-UHFFFAOYSA-N
XLogP1.52
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-aminobut-2-enoic acid;hex-2-en-4-yne?
The IUPAC name of 3-aminobut-2-enoic acid;hex-2-en-4-yne (CID 173356677) is 3-aminobut-2-enoic acid;hex-2-en-4-yne.
What is the SMILES notation for 3-aminobut-2-enoic acid;hex-2-en-4-yne?
The canonical SMILES for 3-aminobut-2-enoic acid;hex-2-en-4-yne is CC#CC=CC.CC(N)=CC(=O)O.
What is the InChIKey of 3-aminobut-2-enoic acid;hex-2-en-4-yne?
The InChIKey is OKAXWBPGJMIEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8.C4H7NO2/c1-3-5-6-4-2;1-3(5)2-4(6)7/h3,5H,1-2H3;2H,5H2,1H3,(H,6,7).
What are the key properties of 3-aminobut-2-enoic acid;hex-2-en-4-yne?
3-aminobut-2-enoic acid;hex-2-en-4-yne has a molecular weight of 181.23 g/mol, XLogP of 1.52, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobut-2-enoic acid;hex-2-en-4-yne is sourced from PubChem (CID 173356677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).