ethyl (Z)-hept-4-enoate

C9H16O2 — CID 15824502

IUPACethyl (Z)-hept-4-enoate
SMILESCC/C=C\CCC(=O)OCC
InChIInChI=1S/C9H16O2/c1-3-5-6-7-8-9(10)11-4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5-
InChIKeyGITGIBUELGTBSG-WAYWQWQTSA-N
MW156.22 g/mol
LogP2.30
Rot. Bonds5

About ethyl (Z)-hept-4-enoate

ethyl (Z)-hept-4-enoate (PubChem CID 15824502) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is ethyl (Z)-hept-4-enoate.

Molecular Properties

Compound Nameethyl (Z)-hept-4-enoate
PubChem CID15824502
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Nameethyl (Z)-hept-4-enoate
SMILESCC/C=C\CCC(=O)OCC
InChIInChI=1S/C9H16O2/c1-3-5-6-7-8-9(10)11-4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5-
InChIKeyGITGIBUELGTBSG-WAYWQWQTSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-hept-4-enoate?
The IUPAC name of ethyl (Z)-hept-4-enoate (CID 15824502) is ethyl (Z)-hept-4-enoate.
What is the SMILES notation for ethyl (Z)-hept-4-enoate?
The canonical SMILES for ethyl (Z)-hept-4-enoate is CC/C=C\CCC(=O)OCC.
What is the InChIKey of ethyl (Z)-hept-4-enoate?
The InChIKey is GITGIBUELGTBSG-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-5-6-7-8-9(10)11-4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5-.
What are the key properties of ethyl (Z)-hept-4-enoate?
ethyl (Z)-hept-4-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 (Z)-hept-4-enoate is sourced from PubChem (CID 15824502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).