ethyl (E)-hept-2-enoate

C9H16O2 — CID 5358363

IUPACethyl (E)-hept-2-enoate
SMILESCCCC/C=C/C(=O)OCC
InChIInChI=1S/C9H16O2/c1-3-5-6-7-8-9(10)11-4-2/h7-8H,3-6H2,1-2H3/b8-7+
InChIKeyCYLQPOIZDBIXFP-BQYQJAHWSA-N
MW156.22 g/mol
LogP2.30
Rot. Bonds5

About ethyl (E)-hept-2-enoate

ethyl (E)-hept-2-enoate (PubChem CID 5358363) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is ethyl (E)-hept-2-enoate.

Molecular Properties

Compound Nameethyl (E)-hept-2-enoate
PubChem CID5358363
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Nameethyl (E)-hept-2-enoate
SMILESCCCC/C=C/C(=O)OCC
InChIInChI=1S/C9H16O2/c1-3-5-6-7-8-9(10)11-4-2/h7-8H,3-6H2,1-2H3/b8-7+
InChIKeyCYLQPOIZDBIXFP-BQYQJAHWSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-hept-2-enoate?
The IUPAC name of ethyl (E)-hept-2-enoate (CID 5358363) is ethyl (E)-hept-2-enoate.
What is the SMILES notation for ethyl (E)-hept-2-enoate?
The canonical SMILES for ethyl (E)-hept-2-enoate is CCCC/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-hept-2-enoate?
The InChIKey is CYLQPOIZDBIXFP-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-5-6-7-8-9(10)11-4-2/h7-8H,3-6H2,1-2H3/b8-7+.
What are the key properties of ethyl (E)-hept-2-enoate?
ethyl (E)-hept-2-enoate has a molecular weight of 156.22 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-hept-2-enoate is sourced from PubChem (CID 5358363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).