3-(pentylamino)prop-2-enoic acid

C₈H₁₅NO₂ — CID 87260635

About 3-(pentylamino)prop-2-enoic acid

3-(pentylamino)prop-2-enoic acid (PubChem CID 87260635) has the molecular formula C₈H₁₅NO₂ and a molecular weight of 157.21 g/mol. Its IUPAC name is 3-(pentylamino)prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-(pentylamino)prop-2-enoic acid
• PubChem CID: 87260635
• Molecular Formula: C₈H₁₅NO₂
• Molecular Weight: 157.21 g/mol
• Exact Mass: 157.11
• IUPAC Name: 3-(pentylamino)prop-2-enoic acid
• SMILES: CCCCCNC=CC(=O)O
• InChI: InChI=1S/C8H15NO2/c1-2-3-4-6-9-7-5-8(10)11/h5,7,9H,2-4,6H2,1H3,(H,10,11)
• InChIKey: JAIYJRVWOYVFES-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	157.21
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(pentylamino)prop-2-enoic acid?

The IUPAC name of 3-(pentylamino)prop-2-enoic acid (CID 87260635) is 3-(pentylamino)prop-2-enoic acid.

What is the SMILES notation for 3-(pentylamino)prop-2-enoic acid?

The canonical SMILES for 3-(pentylamino)prop-2-enoic acid is CCCCCNC=CC(=O)O.

What is the InChIKey of 3-(pentylamino)prop-2-enoic acid?

The InChIKey is JAIYJRVWOYVFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-2-3-4-6-9-7-5-8(10)11/h5,7,9H,2-4,6H2,1H3,(H,10,11).

What are the key properties of 3-(pentylamino)prop-2-enoic acid?

3-(pentylamino)prop-2-enoic acid has a molecular weight of 157.21 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(pentylamino)prop-2-enoic acid is sourced from PubChem (CID 87260635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 87260635 — identifiers, structure, computed properties (public domain)

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