[(E)-(2,2,5-trimethyl-1-phenylhex-4-enylidene)amino] acetate

C17H23NO2 — CID 135073334

IUPAC[(E)-(2,2,5-trimethyl-1-phenylhex-4-enylidene)amino] acetate
SMILESCC(=O)O/N=C(/c1ccccc1)C(C)(C)CC=C(C)C
InChIInChI=1S/C17H23NO2/c1-13(2)11-12-17(4,5)16(18-20-14(3)19)15-9-7-6-8-10-15/h6-11H,12H2,1-5H3/b18-16-
InChIKeyDKLQTDCJFVWYMY-VLGSPTGOSA-N
MW273.38 g/mol
LogP4.34
Rot. Bonds5

About [(E)-(2,2,5-trimethyl-1-phenylhex-4-enylidene)amino] acetate

[(E)-(2,2,5-trimethyl-1-phenylhex-4-enylidene)amino] acetate (PubChem CID 135073334) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is [(E)-(2,2,5-trimethyl-1-phenylhex-4-enylidene)amino] acetate.

Molecular Properties

Compound Name[(E)-(2,2,5-trimethyl-1-phenylhex-4-enylidene)amino] acetate
PubChem CID135073334
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name[(E)-(2,2,5-trimethyl-1-phenylhex-4-enylidene)amino] acetate
SMILESCC(=O)O/N=C(/c1ccccc1)C(C)(C)CC=C(C)C
InChIInChI=1S/C17H23NO2/c1-13(2)11-12-17(4,5)16(18-20-14(3)19)15-9-7-6-8-10-15/h6-11H,12H2,1-5H3/b18-16-
InChIKeyDKLQTDCJFVWYMY-VLGSPTGOSA-N
XLogP4.34
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-1-phenylethylideneamino] acetate
CID 5392489
[(2-bromo-1-phenylethylidene)amino] acetate
CID 86233217
[(5-oxo-5-phenylpentan-2-ylidene)amino] acetate
CID 173378675
[(Z)-(7-methyl-1-phenyloct-6-en-3-ylidene)amino] acetate
CID 101154943
[(E)-(7-methyl-1-phenyloct-6-en-3-ylidene)amino] acetate
CID 11184901
[(E)-[(5Z)-5-acetyloxyimino-5-phenylpentan-2-ylidene]amino] acetate
CID 87328863
[(Z)-1-phenylhex-4-ynylideneamino] acetate
CID 177440442
[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino] acetate
CID 166064621
[(E)-[2-(2,2-diphenylethenyl)-2-methyl-4,4-diphenylbut-3-enylidene]amino] acetate
CID 10412497
[(Z)-1,2,2-triphenylethylideneamino] acetate
CID 53467016
[(E)-4,4-dimethyl-3-phenylpent-2-enyl] acetate
CID 11368271
2-[(E)-[3-[tert-butyl(dimethyl)silyl]-2,2-dimethyl-1-phenylpropylidene]amino]oxyacetic acid
CID 154620555

Frequently Asked Questions

What is the IUPAC name of [(E)-(2,2,5-trimethyl-1-phenylhex-4-enylidene)amino] acetate?
The IUPAC name of [(E)-(2,2,5-trimethyl-1-phenylhex-4-enylidene)amino] acetate (CID 135073334) is [(E)-(2,2,5-trimethyl-1-phenylhex-4-enylidene)amino] acetate.
What is the SMILES notation for [(E)-(2,2,5-trimethyl-1-phenylhex-4-enylidene)amino] acetate?
The canonical SMILES for [(E)-(2,2,5-trimethyl-1-phenylhex-4-enylidene)amino] acetate is CC(=O)O/N=C(/c1ccccc1)C(C)(C)CC=C(C)C.
What is the InChIKey of [(E)-(2,2,5-trimethyl-1-phenylhex-4-enylidene)amino] acetate?
The InChIKey is DKLQTDCJFVWYMY-VLGSPTGOSA-N. The full InChI is InChI=1S/C17H23NO2/c1-13(2)11-12-17(4,5)16(18-20-14(3)19)15-9-7-6-8-10-15/h6-11H,12H2,1-5H3/b18-16-.
What are the key properties of [(E)-(2,2,5-trimethyl-1-phenylhex-4-enylidene)amino] acetate?
[(E)-(2,2,5-trimethyl-1-phenylhex-4-enylidene)amino] acetate has a molecular weight of 273.38 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2,2,5-trimethyl-1-phenylhex-4-enylidene)amino] acetate is sourced from PubChem (CID 135073334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).