1-(6,6-diethoxycyclohexa-2,4-dien-1-yl)-2-hydroxyiminoethanone

C₁₂H₁₇NO₄ — CID 151326714

About 1-(6,6-diethoxycyclohexa-2,4-dien-1-yl)-2-hydroxyiminoethanone

1-(6,6-diethoxycyclohexa-2,4-dien-1-yl)-2-hydroxyiminoethanone (PubChem CID 151326714) has the molecular formula C₁₂H₁₇NO₄ and a molecular weight of 239.27 g/mol. Its IUPAC name is 1-(6,6-diethoxycyclohexa-2,4-dien-1-yl)-2-hydroxyiminoethanone.

Molecular Properties

• Compound Name: 1-(6,6-diethoxycyclohexa-2,4-dien-1-yl)-2-hydroxyiminoethanone
• PubChem CID: 151326714
• Molecular Formula: C₁₂H₁₇NO₄
• Molecular Weight: 239.27 g/mol
• Exact Mass: 239.12
• IUPAC Name: 1-(6,6-diethoxycyclohexa-2,4-dien-1-yl)-2-hydroxyiminoethanone
• SMILES: CCOC1(OCC)C=CC=CC1C(=O)C=NO
• InChI: InChI=1S/C12H17NO4/c1-3-16-12(17-4-2)8-6-5-7-10(12)11(14)9-13-15/h5-10,15H,3-4H2,1-2H3
• InChIKey: OHOZIZOZUDQRTO-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 68.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	239.27
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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 1-(6,6-diethoxycyclohexa-2,4-dien-1-yl)-2-hydroxyiminoethanone?

The IUPAC name of 1-(6,6-diethoxycyclohexa-2,4-dien-1-yl)-2-hydroxyiminoethanone (CID 151326714) is 1-(6,6-diethoxycyclohexa-2,4-dien-1-yl)-2-hydroxyiminoethanone.

What is the SMILES notation for 1-(6,6-diethoxycyclohexa-2,4-dien-1-yl)-2-hydroxyiminoethanone?

The canonical SMILES for 1-(6,6-diethoxycyclohexa-2,4-dien-1-yl)-2-hydroxyiminoethanone is CCOC1(OCC)C=CC=CC1C(=O)C=NO.

What is the InChIKey of 1-(6,6-diethoxycyclohexa-2,4-dien-1-yl)-2-hydroxyiminoethanone?

The InChIKey is OHOZIZOZUDQRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-16-12(17-4-2)8-6-5-7-10(12)11(14)9-13-15/h5-10,15H,3-4H2,1-2H3.

What are the key properties of 1-(6,6-diethoxycyclohexa-2,4-dien-1-yl)-2-hydroxyiminoethanone?

1-(6,6-diethoxycyclohexa-2,4-dien-1-yl)-2-hydroxyiminoethanone has a molecular weight of 239.27 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6,6-diethoxycyclohexa-2,4-dien-1-yl)-2-hydroxyiminoethanone is sourced from PubChem (CID 151326714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151326714 — identifiers, structure, computed properties (public domain)

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