butyl 5-cyano-2-methylidenepent-4-enoate

C11H15NO2 — CID 54480649

IUPACbutyl 5-cyano-2-methylidenepent-4-enoate
SMILESC=C(CC=CC#N)C(=O)OCCCC
InChIInChI=1S/C11H15NO2/c1-3-4-9-14-11(13)10(2)7-5-6-8-12/h5-6H,2-4,7,9H2,1H3
InChIKeyXOTLEJTZPDQVOI-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.36
Rot. Bonds6

About butyl 5-cyano-2-methylidenepent-4-enoate

butyl 5-cyano-2-methylidenepent-4-enoate (PubChem CID 54480649) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is butyl 5-cyano-2-methylidenepent-4-enoate.

Molecular Properties

Compound Namebutyl 5-cyano-2-methylidenepent-4-enoate
PubChem CID54480649
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Namebutyl 5-cyano-2-methylidenepent-4-enoate
SMILESC=C(CC=CC#N)C(=O)OCCCC
InChIInChI=1S/C11H15NO2/c1-3-4-9-14-11(13)10(2)7-5-6-8-12/h5-6H,2-4,7,9H2,1H3
InChIKeyXOTLEJTZPDQVOI-UHFFFAOYSA-N
XLogP2.36
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 butyl 5-cyano-2-methylidenepent-4-enoate?
The IUPAC name of butyl 5-cyano-2-methylidenepent-4-enoate (CID 54480649) is butyl 5-cyano-2-methylidenepent-4-enoate.
What is the SMILES notation for butyl 5-cyano-2-methylidenepent-4-enoate?
The canonical SMILES for butyl 5-cyano-2-methylidenepent-4-enoate is C=C(CC=CC#N)C(=O)OCCCC.
What is the InChIKey of butyl 5-cyano-2-methylidenepent-4-enoate?
The InChIKey is XOTLEJTZPDQVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-3-4-9-14-11(13)10(2)7-5-6-8-12/h5-6H,2-4,7,9H2,1H3.
What are the key properties of butyl 5-cyano-2-methylidenepent-4-enoate?
butyl 5-cyano-2-methylidenepent-4-enoate has a molecular weight of 193.25 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-cyano-2-methylidenepent-4-enoate is sourced from PubChem (CID 54480649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).