ethyl 7-oxonon-8-enoate

C11H18O3 — CID 87373435

IUPACethyl 7-oxonon-8-enoate
SMILESC=CC(=O)CCCCCC(=O)OCC
InChIInChI=1S/C11H18O3/c1-3-10(12)8-6-5-7-9-11(13)14-4-2/h3H,1,4-9H2,2H3
InChIKeyLOSHRRCHTGAVAA-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.26
Rot. Bonds8

About ethyl 7-oxonon-8-enoate

ethyl 7-oxonon-8-enoate (PubChem CID 87373435) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl 7-oxonon-8-enoate.

Molecular Properties

Compound Nameethyl 7-oxonon-8-enoate
PubChem CID87373435
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl 7-oxonon-8-enoate
SMILESC=CC(=O)CCCCCC(=O)OCC
InChIInChI=1S/C11H18O3/c1-3-10(12)8-6-5-7-9-11(13)14-4-2/h3H,1,4-9H2,2H3
InChIKeyLOSHRRCHTGAVAA-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 7-oxonon-8-enoate?
The IUPAC name of ethyl 7-oxonon-8-enoate (CID 87373435) is ethyl 7-oxonon-8-enoate.
What is the SMILES notation for ethyl 7-oxonon-8-enoate?
The canonical SMILES for ethyl 7-oxonon-8-enoate is C=CC(=O)CCCCCC(=O)OCC.
What is the InChIKey of ethyl 7-oxonon-8-enoate?
The InChIKey is LOSHRRCHTGAVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-10(12)8-6-5-7-9-11(13)14-4-2/h3H,1,4-9H2,2H3.
What are the key properties of ethyl 7-oxonon-8-enoate?
ethyl 7-oxonon-8-enoate has a molecular weight of 198.26 g/mol, XLogP of 2.26, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxonon-8-enoate is sourced from PubChem (CID 87373435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).