(4E)-4-ethoxyimino-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one

C12H17NO2 — CID 87607060

IUPAC(4E)-4-ethoxyimino-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one
SMILESCCO/N=C1\C=C(C(C)C)C(=O)C=C1C
InChIInChI=1S/C12H17NO2/c1-5-15-13-11-7-10(8(2)3)12(14)6-9(11)4/h6-8H,5H2,1-4H3/b13-11+
InChIKeyIAWIYAPCCZXIGI-ACCUITESSA-N
MW207.27 g/mol
LogP2.49
Rot. Bonds3

About (4E)-4-ethoxyimino-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one

(4E)-4-ethoxyimino-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one (PubChem CID 87607060) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (4E)-4-ethoxyimino-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name(4E)-4-ethoxyimino-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one
PubChem CID87607060
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(4E)-4-ethoxyimino-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one
SMILESCCO/N=C1\C=C(C(C)C)C(=O)C=C1C
InChIInChI=1S/C12H17NO2/c1-5-15-13-11-7-10(8(2)3)12(14)6-9(11)4/h6-8H,5H2,1-4H3/b13-11+
InChIKeyIAWIYAPCCZXIGI-ACCUITESSA-N
XLogP2.49
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_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 (4E)-4-ethoxyimino-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one?
The IUPAC name of (4E)-4-ethoxyimino-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one (CID 87607060) is (4E)-4-ethoxyimino-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for (4E)-4-ethoxyimino-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one?
The canonical SMILES for (4E)-4-ethoxyimino-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one is CCO/N=C1\C=C(C(C)C)C(=O)C=C1C.
What is the InChIKey of (4E)-4-ethoxyimino-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one?
The InChIKey is IAWIYAPCCZXIGI-ACCUITESSA-N. The full InChI is InChI=1S/C12H17NO2/c1-5-15-13-11-7-10(8(2)3)12(14)6-9(11)4/h6-8H,5H2,1-4H3/b13-11+.
What are the key properties of (4E)-4-ethoxyimino-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one?
(4E)-4-ethoxyimino-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one has a molecular weight of 207.27 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-ethoxyimino-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 87607060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).