[1-(2,6-dimethylanilino)-1-oxohept-6-en-2-yl] acetate

C17H23NO3 — CID 101499110

IUPAC[1-(2,6-dimethylanilino)-1-oxohept-6-en-2-yl] acetate
SMILESC=CCCCC(OC(C)=O)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C17H23NO3/c1-5-6-7-11-15(21-14(4)19)17(20)18-16-12(2)9-8-10-13(16)3/h5,8-10,15H,1,6-7,11H2,2-4H3,(H,18,20)
InChIKeyOICQJEPDYSBGPZ-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.53
Rot. Bonds7

About [1-(2,6-dimethylanilino)-1-oxohept-6-en-2-yl] acetate

[1-(2,6-dimethylanilino)-1-oxohept-6-en-2-yl] acetate (PubChem CID 101499110) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is [1-(2,6-dimethylanilino)-1-oxohept-6-en-2-yl] acetate.

Molecular Properties

Compound Name[1-(2,6-dimethylanilino)-1-oxohept-6-en-2-yl] acetate
PubChem CID101499110
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name[1-(2,6-dimethylanilino)-1-oxohept-6-en-2-yl] acetate
SMILESC=CCCCC(OC(C)=O)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C17H23NO3/c1-5-6-7-11-15(21-14(4)19)17(20)18-16-12(2)9-8-10-13(16)3/h5,8-10,15H,1,6-7,11H2,2-4H3,(H,18,20)
InChIKeyOICQJEPDYSBGPZ-UHFFFAOYSA-N
XLogP3.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dimethylanilino)-1-oxohept-6-en-2-yl] acetate?
The IUPAC name of [1-(2,6-dimethylanilino)-1-oxohept-6-en-2-yl] acetate (CID 101499110) is [1-(2,6-dimethylanilino)-1-oxohept-6-en-2-yl] acetate.
What is the SMILES notation for [1-(2,6-dimethylanilino)-1-oxohept-6-en-2-yl] acetate?
The canonical SMILES for [1-(2,6-dimethylanilino)-1-oxohept-6-en-2-yl] acetate is C=CCCCC(OC(C)=O)C(=O)Nc1c(C)cccc1C.
What is the InChIKey of [1-(2,6-dimethylanilino)-1-oxohept-6-en-2-yl] acetate?
The InChIKey is OICQJEPDYSBGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-5-6-7-11-15(21-14(4)19)17(20)18-16-12(2)9-8-10-13(16)3/h5,8-10,15H,1,6-7,11H2,2-4H3,(H,18,20).
What are the key properties of [1-(2,6-dimethylanilino)-1-oxohept-6-en-2-yl] acetate?
[1-(2,6-dimethylanilino)-1-oxohept-6-en-2-yl] acetate has a molecular weight of 289.38 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dimethylanilino)-1-oxohept-6-en-2-yl] acetate is sourced from PubChem (CID 101499110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).