ethyl (3E)-2-methoxyimino-3-methylhexa-3,5-dienoate

C10H15NO3 — CID 88661522

IUPACethyl (3E)-2-methoxyimino-3-methylhexa-3,5-dienoate
SMILESC=C/C=C(\C)C(=NOC)C(=O)OCC
InChIInChI=1S/C10H15NO3/c1-5-7-8(3)9(11-13-4)10(12)14-6-2/h5,7H,1,6H2,2-4H3/b8-7+,11-9?
InChIKeyGFNVMIQVMSIZSO-YJBPLEQHSA-N
MW197.23 g/mol
LogP1.68
Rot. Bonds5

About ethyl (3E)-2-methoxyimino-3-methylhexa-3,5-dienoate

ethyl (3E)-2-methoxyimino-3-methylhexa-3,5-dienoate (PubChem CID 88661522) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is ethyl (3E)-2-methoxyimino-3-methylhexa-3,5-dienoate.

Molecular Properties

Compound Nameethyl (3E)-2-methoxyimino-3-methylhexa-3,5-dienoate
PubChem CID88661522
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Nameethyl (3E)-2-methoxyimino-3-methylhexa-3,5-dienoate
SMILESC=C/C=C(\C)C(=NOC)C(=O)OCC
InChIInChI=1S/C10H15NO3/c1-5-7-8(3)9(11-13-4)10(12)14-6-2/h5,7H,1,6H2,2-4H3/b8-7+,11-9?
InChIKeyGFNVMIQVMSIZSO-YJBPLEQHSA-N
XLogP1.68
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 86205419
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Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-2-methoxyimino-3-methylhexa-3,5-dienoate?
The IUPAC name of ethyl (3E)-2-methoxyimino-3-methylhexa-3,5-dienoate (CID 88661522) is ethyl (3E)-2-methoxyimino-3-methylhexa-3,5-dienoate.
What is the SMILES notation for ethyl (3E)-2-methoxyimino-3-methylhexa-3,5-dienoate?
The canonical SMILES for ethyl (3E)-2-methoxyimino-3-methylhexa-3,5-dienoate is C=C/C=C(\C)C(=NOC)C(=O)OCC.
What is the InChIKey of ethyl (3E)-2-methoxyimino-3-methylhexa-3,5-dienoate?
The InChIKey is GFNVMIQVMSIZSO-YJBPLEQHSA-N. The full InChI is InChI=1S/C10H15NO3/c1-5-7-8(3)9(11-13-4)10(12)14-6-2/h5,7H,1,6H2,2-4H3/b8-7+,11-9?.
What are the key properties of ethyl (3E)-2-methoxyimino-3-methylhexa-3,5-dienoate?
ethyl (3E)-2-methoxyimino-3-methylhexa-3,5-dienoate has a molecular weight of 197.23 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-2-methoxyimino-3-methylhexa-3,5-dienoate is sourced from PubChem (CID 88661522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).