methyl (2E)-2-cyano-3,7-dimethylocta-2,6-dienoate

C12H17NO2 — CID 54611757

IUPACmethyl (2E)-2-cyano-3,7-dimethylocta-2,6-dienoate
SMILESCOC(=O)/C(C#N)=C(\C)CCC=C(C)C
InChIInChI=1S/C12H17NO2/c1-9(2)6-5-7-10(3)11(8-13)12(14)15-4/h6H,5,7H2,1-4H3/b11-10+
InChIKeyVYIFCXBFOKOMON-ZHACJKMWSA-N
MW207.27 g/mol
LogP2.75
Rot. Bonds4

About methyl (2E)-2-cyano-3,7-dimethylocta-2,6-dienoate

methyl (2E)-2-cyano-3,7-dimethylocta-2,6-dienoate (PubChem CID 54611757) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is methyl (2E)-2-cyano-3,7-dimethylocta-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2E)-2-cyano-3,7-dimethylocta-2,6-dienoate
PubChem CID54611757
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namemethyl (2E)-2-cyano-3,7-dimethylocta-2,6-dienoate
SMILESCOC(=O)/C(C#N)=C(\C)CCC=C(C)C
InChIInChI=1S/C12H17NO2/c1-9(2)6-5-7-10(3)11(8-13)12(14)15-4/h6H,5,7H2,1-4H3/b11-10+
InChIKeyVYIFCXBFOKOMON-ZHACJKMWSA-N
XLogP2.75
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-cyano-3,7-dimethylocta-2,6-dienoate?
The IUPAC name of methyl (2E)-2-cyano-3,7-dimethylocta-2,6-dienoate (CID 54611757) is methyl (2E)-2-cyano-3,7-dimethylocta-2,6-dienoate.
What is the SMILES notation for methyl (2E)-2-cyano-3,7-dimethylocta-2,6-dienoate?
The canonical SMILES for methyl (2E)-2-cyano-3,7-dimethylocta-2,6-dienoate is COC(=O)/C(C#N)=C(\C)CCC=C(C)C.
What is the InChIKey of methyl (2E)-2-cyano-3,7-dimethylocta-2,6-dienoate?
The InChIKey is VYIFCXBFOKOMON-ZHACJKMWSA-N. The full InChI is InChI=1S/C12H17NO2/c1-9(2)6-5-7-10(3)11(8-13)12(14)15-4/h6H,5,7H2,1-4H3/b11-10+.
What are the key properties of methyl (2E)-2-cyano-3,7-dimethylocta-2,6-dienoate?
methyl (2E)-2-cyano-3,7-dimethylocta-2,6-dienoate has a molecular weight of 207.27 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-cyano-3,7-dimethylocta-2,6-dienoate is sourced from PubChem (CID 54611757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).