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

C11H17NO2 — CID 5385628

IUPACmethyl (E)-2-cyano-2,3,5-trimethylhex-3-enoate
SMILESCOC(=O)C(C)(C#N)/C(C)=C/C(C)C
InChIInChI=1S/C11H17NO2/c1-8(2)6-9(3)11(4,7-12)10(13)14-5/h6,8H,1-5H3/b9-6+
InChIKeyFMERZPGHMMIVDR-RMKNXTFCSA-N
MW195.26 g/mol
LogP2.29
Rot. Bonds3

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

methyl (E)-2-cyano-2,3,5-trimethylhex-3-enoate (PubChem CID 5385628) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is methyl (E)-2-cyano-2,3,5-trimethylhex-3-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-2,3,5-trimethylhex-3-enoate
PubChem CID5385628
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Namemethyl (E)-2-cyano-2,3,5-trimethylhex-3-enoate
SMILESCOC(=O)C(C)(C#N)/C(C)=C/C(C)C
InChIInChI=1S/C11H17NO2/c1-8(2)6-9(3)11(4,7-12)10(13)14-5/h6,8H,1-5H3/b9-6+
InChIKeyFMERZPGHMMIVDR-RMKNXTFCSA-N
XLogP2.29
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-2,3,5-trimethylhex-3-enoate?
The IUPAC name of methyl (E)-2-cyano-2,3,5-trimethylhex-3-enoate (CID 5385628) is methyl (E)-2-cyano-2,3,5-trimethylhex-3-enoate.
What is the SMILES notation for methyl (E)-2-cyano-2,3,5-trimethylhex-3-enoate?
The canonical SMILES for methyl (E)-2-cyano-2,3,5-trimethylhex-3-enoate is COC(=O)C(C)(C#N)/C(C)=C/C(C)C.
What is the InChIKey of methyl (E)-2-cyano-2,3,5-trimethylhex-3-enoate?
The InChIKey is FMERZPGHMMIVDR-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H17NO2/c1-8(2)6-9(3)11(4,7-12)10(13)14-5/h6,8H,1-5H3/b9-6+.
What are the key properties of methyl (E)-2-cyano-2,3,5-trimethylhex-3-enoate?
methyl (E)-2-cyano-2,3,5-trimethylhex-3-enoate has a molecular weight of 195.26 g/mol, XLogP of 2.29, 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-2,3,5-trimethylhex-3-enoate is sourced from PubChem (CID 5385628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).