methyl (E)-2-cyano-3-methylpent-2-enoate

C8H11NO2 — CID 100955653

IUPACmethyl (E)-2-cyano-3-methylpent-2-enoate
SMILESCC/C(C)=C(\C#N)C(=O)OC
InChIInChI=1S/C8H11NO2/c1-4-6(2)7(5-9)8(10)11-3/h4H2,1-3H3/b7-6+
InChIKeyYFTKFYMUKUWANJ-VOTSOKGWSA-N
MW153.18 g/mol
LogP1.41
Rot. Bonds2

About methyl (E)-2-cyano-3-methylpent-2-enoate

methyl (E)-2-cyano-3-methylpent-2-enoate (PubChem CID 100955653) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-methylpent-2-enoate
PubChem CID100955653
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Namemethyl (E)-2-cyano-3-methylpent-2-enoate
SMILESCC/C(C)=C(\C#N)C(=O)OC
InChIInChI=1S/C8H11NO2/c1-4-6(2)7(5-9)8(10)11-3/h4H2,1-3H3/b7-6+
InChIKeyYFTKFYMUKUWANJ-VOTSOKGWSA-N
XLogP1.41
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.41
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-methylpent-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-methylpent-2-enoate (CID 100955653) is methyl (E)-2-cyano-3-methylpent-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-methylpent-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-methylpent-2-enoate is CC/C(C)=C(\C#N)C(=O)OC.
What is the InChIKey of methyl (E)-2-cyano-3-methylpent-2-enoate?
The InChIKey is YFTKFYMUKUWANJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H11NO2/c1-4-6(2)7(5-9)8(10)11-3/h4H2,1-3H3/b7-6+.
What are the key properties of methyl (E)-2-cyano-3-methylpent-2-enoate?
methyl (E)-2-cyano-3-methylpent-2-enoate has a molecular weight of 153.18 g/mol, XLogP of 1.41, 2 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-methylpent-2-enoate is sourced from PubChem (CID 100955653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).