(3E)-3-ethoxyimino-1-(4-pentylphenyl)propan-1-one

C16H23NO2 — CID 42604131

IUPAC(3E)-3-ethoxyimino-1-(4-pentylphenyl)propan-1-one
SMILESCCCCCc1ccc(C(=O)C/C=N/OCC)cc1
InChIInChI=1S/C16H23NO2/c1-3-5-6-7-14-8-10-15(11-9-14)16(18)12-13-17-19-4-2/h8-11,13H,3-7,12H2,1-2H3/b17-13+
InChIKeyCFRLOACKCDBVES-GHRIWEEISA-N
MW261.37 g/mol
LogP4.01
Rot. Bonds9

About (3E)-3-ethoxyimino-1-(4-pentylphenyl)propan-1-one

(3E)-3-ethoxyimino-1-(4-pentylphenyl)propan-1-one (PubChem CID 42604131) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (3E)-3-ethoxyimino-1-(4-pentylphenyl)propan-1-one.

Molecular Properties

Compound Name(3E)-3-ethoxyimino-1-(4-pentylphenyl)propan-1-one
PubChem CID42604131
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(3E)-3-ethoxyimino-1-(4-pentylphenyl)propan-1-one
SMILESCCCCCc1ccc(C(=O)C/C=N/OCC)cc1
InChIInChI=1S/C16H23NO2/c1-3-5-6-7-14-8-10-15(11-9-14)16(18)12-13-17-19-4-2/h8-11,13H,3-7,12H2,1-2H3/b17-13+
InChIKeyCFRLOACKCDBVES-GHRIWEEISA-N
XLogP4.01
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-ethoxyimino-1-(4-pentylphenyl)propan-1-one?
The IUPAC name of (3E)-3-ethoxyimino-1-(4-pentylphenyl)propan-1-one (CID 42604131) is (3E)-3-ethoxyimino-1-(4-pentylphenyl)propan-1-one.
What is the SMILES notation for (3E)-3-ethoxyimino-1-(4-pentylphenyl)propan-1-one?
The canonical SMILES for (3E)-3-ethoxyimino-1-(4-pentylphenyl)propan-1-one is CCCCCc1ccc(C(=O)C/C=N/OCC)cc1.
What is the InChIKey of (3E)-3-ethoxyimino-1-(4-pentylphenyl)propan-1-one?
The InChIKey is CFRLOACKCDBVES-GHRIWEEISA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-5-6-7-14-8-10-15(11-9-14)16(18)12-13-17-19-4-2/h8-11,13H,3-7,12H2,1-2H3/b17-13+.
What are the key properties of (3E)-3-ethoxyimino-1-(4-pentylphenyl)propan-1-one?
(3E)-3-ethoxyimino-1-(4-pentylphenyl)propan-1-one has a molecular weight of 261.37 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-ethoxyimino-1-(4-pentylphenyl)propan-1-one is sourced from PubChem (CID 42604131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).