ethyl 2-(C,N-dimethylcarbonimidoyl)-3-methyl-4-methylideneocta-5,7-dienoate

C15H23NO2 — CID 90948671

IUPACethyl 2-(C,N-dimethylcarbonimidoyl)-3-methyl-4-methylideneocta-5,7-dienoate
SMILESC=CC=CC(=C)C(C)C(C(=O)OCC)/C(C)=N/C
InChIInChI=1S/C15H23NO2/c1-7-9-10-11(3)12(4)14(13(5)16-6)15(17)18-8-2/h7,9-10,12,14H,1,3,8H2,2,4-6H3/b10-9?,16-13+
InChIKeyBLXHIBRSYWKXAV-LZZQPPRSSA-N
MW249.35 g/mol
LogP3.19
Rot. Bonds7

About ethyl 2-(C,N-dimethylcarbonimidoyl)-3-methyl-4-methylideneocta-5,7-dienoate

ethyl 2-(C,N-dimethylcarbonimidoyl)-3-methyl-4-methylideneocta-5,7-dienoate (PubChem CID 90948671) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is ethyl 2-(C,N-dimethylcarbonimidoyl)-3-methyl-4-methylideneocta-5,7-dienoate.

Molecular Properties

Compound Nameethyl 2-(C,N-dimethylcarbonimidoyl)-3-methyl-4-methylideneocta-5,7-dienoate
PubChem CID90948671
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Nameethyl 2-(C,N-dimethylcarbonimidoyl)-3-methyl-4-methylideneocta-5,7-dienoate
SMILESC=CC=CC(=C)C(C)C(C(=O)OCC)/C(C)=N/C
InChIInChI=1S/C15H23NO2/c1-7-9-10-11(3)12(4)14(13(5)16-6)15(17)18-8-2/h7,9-10,12,14H,1,3,8H2,2,4-6H3/b10-9?,16-13+
InChIKeyBLXHIBRSYWKXAV-LZZQPPRSSA-N
XLogP3.19
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(C,N-dimethylcarbonimidoyl)-3-methyl-4-methylideneocta-5,7-dienoate?
The IUPAC name of ethyl 2-(C,N-dimethylcarbonimidoyl)-3-methyl-4-methylideneocta-5,7-dienoate (CID 90948671) is ethyl 2-(C,N-dimethylcarbonimidoyl)-3-methyl-4-methylideneocta-5,7-dienoate.
What is the SMILES notation for ethyl 2-(C,N-dimethylcarbonimidoyl)-3-methyl-4-methylideneocta-5,7-dienoate?
The canonical SMILES for ethyl 2-(C,N-dimethylcarbonimidoyl)-3-methyl-4-methylideneocta-5,7-dienoate is C=CC=CC(=C)C(C)C(C(=O)OCC)/C(C)=N/C.
What is the InChIKey of ethyl 2-(C,N-dimethylcarbonimidoyl)-3-methyl-4-methylideneocta-5,7-dienoate?
The InChIKey is BLXHIBRSYWKXAV-LZZQPPRSSA-N. The full InChI is InChI=1S/C15H23NO2/c1-7-9-10-11(3)12(4)14(13(5)16-6)15(17)18-8-2/h7,9-10,12,14H,1,3,8H2,2,4-6H3/b10-9?,16-13+.
What are the key properties of ethyl 2-(C,N-dimethylcarbonimidoyl)-3-methyl-4-methylideneocta-5,7-dienoate?
ethyl 2-(C,N-dimethylcarbonimidoyl)-3-methyl-4-methylideneocta-5,7-dienoate has a molecular weight of 249.35 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(C,N-dimethylcarbonimidoyl)-3-methyl-4-methylideneocta-5,7-dienoate is sourced from PubChem (CID 90948671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).