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

C12H17NO4 — CID 151326714

IUPAC1-(6,6-diethoxycyclohexa-2,4-dien-1-yl)-2-hydroxyiminoethanone
SMILESCCOC1(OCC)C=CC=CC1C(=O)C=NO
InChIInChI=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
InChIKeyOHOZIZOZUDQRTO-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.53
Rot. Bonds6

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 Name1-(6,6-diethoxycyclohexa-2,4-dien-1-yl)-2-hydroxyiminoethanone
PubChem CID151326714
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name1-(6,6-diethoxycyclohexa-2,4-dien-1-yl)-2-hydroxyiminoethanone
SMILESCCOC1(OCC)C=CC=CC1C(=O)C=NO
InChIInChI=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
InChIKeyOHOZIZOZUDQRTO-UHFFFAOYSA-N
XLogP1.53
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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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).