[(2E)-2-methoxyimino-3-phenylnon-4-yn-3-yl] acetate

C18H23NO3 — CID 142705419

IUPAC[(2E)-2-methoxyimino-3-phenylnon-4-yn-3-yl] acetate
SMILESCCCCC#CC(OC(C)=O)(/C(C)=N/OC)c1ccccc1
InChIInChI=1S/C18H23NO3/c1-5-6-7-11-14-18(22-16(3)20,15(2)19-21-4)17-12-9-8-10-13-17/h8-10,12-13H,5-7H2,1-4H3/b19-15+
InChIKeyVCAQDFQZVUTMJN-XDJHFCHBSA-N
MW301.39 g/mol
LogP3.66
Rot. Bonds6

About [(2E)-2-methoxyimino-3-phenylnon-4-yn-3-yl] acetate

[(2E)-2-methoxyimino-3-phenylnon-4-yn-3-yl] acetate (PubChem CID 142705419) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is [(2E)-2-methoxyimino-3-phenylnon-4-yn-3-yl] acetate.

Molecular Properties

Compound Name[(2E)-2-methoxyimino-3-phenylnon-4-yn-3-yl] acetate
PubChem CID142705419
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name[(2E)-2-methoxyimino-3-phenylnon-4-yn-3-yl] acetate
SMILESCCCCC#CC(OC(C)=O)(/C(C)=N/OC)c1ccccc1
InChIInChI=1S/C18H23NO3/c1-5-6-7-11-14-18(22-16(3)20,15(2)19-21-4)17-12-9-8-10-13-17/h8-10,12-13H,5-7H2,1-4H3/b19-15+
InChIKeyVCAQDFQZVUTMJN-XDJHFCHBSA-N
XLogP3.66
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E)-2-methoxyimino-3-phenylnon-4-yn-3-yl] acetate?
The IUPAC name of [(2E)-2-methoxyimino-3-phenylnon-4-yn-3-yl] acetate (CID 142705419) is [(2E)-2-methoxyimino-3-phenylnon-4-yn-3-yl] acetate.
What is the SMILES notation for [(2E)-2-methoxyimino-3-phenylnon-4-yn-3-yl] acetate?
The canonical SMILES for [(2E)-2-methoxyimino-3-phenylnon-4-yn-3-yl] acetate is CCCCC#CC(OC(C)=O)(/C(C)=N/OC)c1ccccc1.
What is the InChIKey of [(2E)-2-methoxyimino-3-phenylnon-4-yn-3-yl] acetate?
The InChIKey is VCAQDFQZVUTMJN-XDJHFCHBSA-N. The full InChI is InChI=1S/C18H23NO3/c1-5-6-7-11-14-18(22-16(3)20,15(2)19-21-4)17-12-9-8-10-13-17/h8-10,12-13H,5-7H2,1-4H3/b19-15+.
What are the key properties of [(2E)-2-methoxyimino-3-phenylnon-4-yn-3-yl] acetate?
[(2E)-2-methoxyimino-3-phenylnon-4-yn-3-yl] acetate has a molecular weight of 301.39 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-methoxyimino-3-phenylnon-4-yn-3-yl] acetate is sourced from PubChem (CID 142705419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).