ethyl (2E)-2-ethylidenepentanoate

C9H16O2 — CID 15142833

IUPACethyl (2E)-2-ethylidenepentanoate
SMILESC/C=C(\CCC)C(=O)OCC
InChIInChI=1S/C9H16O2/c1-4-7-8(5-2)9(10)11-6-3/h5H,4,6-7H2,1-3H3/b8-5+
InChIKeyCEWZQKJSSJQFOH-VMPITWQZSA-N
MW156.22 g/mol
LogP2.30
Rot. Bonds4

About ethyl (2E)-2-ethylidenepentanoate

ethyl (2E)-2-ethylidenepentanoate (PubChem CID 15142833) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is ethyl (2E)-2-ethylidenepentanoate.

Molecular Properties

Compound Nameethyl (2E)-2-ethylidenepentanoate
PubChem CID15142833
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Nameethyl (2E)-2-ethylidenepentanoate
SMILESC/C=C(\CCC)C(=O)OCC
InChIInChI=1S/C9H16O2/c1-4-7-8(5-2)9(10)11-6-3/h5H,4,6-7H2,1-3H3/b8-5+
InChIKeyCEWZQKJSSJQFOH-VMPITWQZSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-ethylidenepentanoate?
The IUPAC name of ethyl (2E)-2-ethylidenepentanoate (CID 15142833) is ethyl (2E)-2-ethylidenepentanoate.
What is the SMILES notation for ethyl (2E)-2-ethylidenepentanoate?
The canonical SMILES for ethyl (2E)-2-ethylidenepentanoate is C/C=C(\CCC)C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-ethylidenepentanoate?
The InChIKey is CEWZQKJSSJQFOH-VMPITWQZSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-7-8(5-2)9(10)11-6-3/h5H,4,6-7H2,1-3H3/b8-5+.
What are the key properties of ethyl (2E)-2-ethylidenepentanoate?
ethyl (2E)-2-ethylidenepentanoate has a molecular weight of 156.22 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-ethylidenepentanoate is sourced from PubChem (CID 15142833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).