2-hydroxy-1-(6-hydroxyimino-4-nonylcyclohexa-2,4-dien-1-yl)ethanone

C₁₇H₂₇NO₃ — CID 156636443

About 2-hydroxy-1-(6-hydroxyimino-4-nonylcyclohexa-2,4-dien-1-yl)ethanone

2-hydroxy-1-(6-hydroxyimino-4-nonylcyclohexa-2,4-dien-1-yl)ethanone (PubChem CID 156636443) has the molecular formula C₁₇H₂₇NO₃ and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-hydroxy-1-(6-hydroxyimino-4-nonylcyclohexa-2,4-dien-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-hydroxy-1-(6-hydroxyimino-4-nonylcyclohexa-2,4-dien-1-yl)ethanone
• PubChem CID: 156636443
• Molecular Formula: C₁₇H₂₇NO₃
• Molecular Weight: 293.41 g/mol
• Exact Mass: 293.20
• IUPAC Name: 2-hydroxy-1-(6-hydroxyimino-4-nonylcyclohexa-2,4-dien-1-yl)ethanone
• SMILES: CCCCCCCCCC1=CC(=NO)C(C(=O)CO)C=C1
• InChI: InChI=1S/C17H27NO3/c1-2-3-4-5-6-7-8-9-14-10-11-15(17(20)13-19)16(12-14)18-21/h10-12,15,19,21H,2-9,13H2,1H3
• InChIKey: HUBKBYUPTMOWSU-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 69.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	293.41
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-(6-hydroxyimino-4-nonylcyclohexa-2,4-dien-1-yl)ethanone?

The IUPAC name of 2-hydroxy-1-(6-hydroxyimino-4-nonylcyclohexa-2,4-dien-1-yl)ethanone (CID 156636443) is 2-hydroxy-1-(6-hydroxyimino-4-nonylcyclohexa-2,4-dien-1-yl)ethanone.

What is the SMILES notation for 2-hydroxy-1-(6-hydroxyimino-4-nonylcyclohexa-2,4-dien-1-yl)ethanone?

The canonical SMILES for 2-hydroxy-1-(6-hydroxyimino-4-nonylcyclohexa-2,4-dien-1-yl)ethanone is CCCCCCCCCC1=CC(=NO)C(C(=O)CO)C=C1.

What is the InChIKey of 2-hydroxy-1-(6-hydroxyimino-4-nonylcyclohexa-2,4-dien-1-yl)ethanone?

The InChIKey is HUBKBYUPTMOWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-2-3-4-5-6-7-8-9-14-10-11-15(17(20)13-19)16(12-14)18-21/h10-12,15,19,21H,2-9,13H2,1H3.

What are the key properties of 2-hydroxy-1-(6-hydroxyimino-4-nonylcyclohexa-2,4-dien-1-yl)ethanone?

2-hydroxy-1-(6-hydroxyimino-4-nonylcyclohexa-2,4-dien-1-yl)ethanone has a molecular weight of 293.41 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-1-(6-hydroxyimino-4-nonylcyclohexa-2,4-dien-1-yl)ethanone is sourced from PubChem (CID 156636443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156636443 — identifiers, structure, computed properties (public domain)

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