methyl (E)-2-cyano-3,5-dimethylhex-2-enoate

C10H15NO2 — CID 5385607

IUPACmethyl (E)-2-cyano-3,5-dimethylhex-2-enoate
SMILESCOC(=O)/C(C#N)=C(\C)CC(C)C
InChIInChI=1S/C10H15NO2/c1-7(2)5-8(3)9(6-11)10(12)13-4/h7H,5H2,1-4H3/b9-8+
InChIKeyJHXKUBARLVSKTG-CMDGGOBGSA-N
MW181.23 g/mol
LogP2.05
Rot. Bonds3

About methyl (E)-2-cyano-3,5-dimethylhex-2-enoate

methyl (E)-2-cyano-3,5-dimethylhex-2-enoate (PubChem CID 5385607) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is methyl (E)-2-cyano-3,5-dimethylhex-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3,5-dimethylhex-2-enoate
PubChem CID5385607
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Namemethyl (E)-2-cyano-3,5-dimethylhex-2-enoate
SMILESCOC(=O)/C(C#N)=C(\C)CC(C)C
InChIInChI=1S/C10H15NO2/c1-7(2)5-8(3)9(6-11)10(12)13-4/h7H,5H2,1-4H3/b9-8+
InChIKeyJHXKUBARLVSKTG-CMDGGOBGSA-N
XLogP2.05
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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 (E)-2-cyano-3,5-dimethylhex-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3,5-dimethylhex-2-enoate (CID 5385607) is methyl (E)-2-cyano-3,5-dimethylhex-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3,5-dimethylhex-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3,5-dimethylhex-2-enoate is COC(=O)/C(C#N)=C(\C)CC(C)C.
What is the InChIKey of methyl (E)-2-cyano-3,5-dimethylhex-2-enoate?
The InChIKey is JHXKUBARLVSKTG-CMDGGOBGSA-N. The full InChI is InChI=1S/C10H15NO2/c1-7(2)5-8(3)9(6-11)10(12)13-4/h7H,5H2,1-4H3/b9-8+.
What are the key properties of methyl (E)-2-cyano-3,5-dimethylhex-2-enoate?
methyl (E)-2-cyano-3,5-dimethylhex-2-enoate has a molecular weight of 181.23 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3,5-dimethylhex-2-enoate is sourced from PubChem (CID 5385607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).