ethyl octa-2,3-dienoate

C10H16O2 — CID 15202653

IUPACethyl octa-2,3-dienoate
SMILESCCCCC=C=CC(=O)OCC
InChIInChI=1S/C10H16O2/c1-3-5-6-7-8-9-10(11)12-4-2/h7,9H,3-6H2,1-2H3
InChIKeyRNBOVAREAYKLHY-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.45
Rot. Bonds5

About ethyl octa-2,3-dienoate

ethyl octa-2,3-dienoate (PubChem CID 15202653) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is ethyl octa-2,3-dienoate.

Molecular Properties

Compound Nameethyl octa-2,3-dienoate
PubChem CID15202653
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Nameethyl octa-2,3-dienoate
SMILESCCCCC=C=CC(=O)OCC
InChIInChI=1S/C10H16O2/c1-3-5-6-7-8-9-10(11)12-4-2/h7,9H,3-6H2,1-2H3
InChIKeyRNBOVAREAYKLHY-UHFFFAOYSA-N
XLogP2.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.45
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 octa-2,3-dienoate?
The IUPAC name of ethyl octa-2,3-dienoate (CID 15202653) is ethyl octa-2,3-dienoate.
What is the SMILES notation for ethyl octa-2,3-dienoate?
The canonical SMILES for ethyl octa-2,3-dienoate is CCCCC=C=CC(=O)OCC.
What is the InChIKey of ethyl octa-2,3-dienoate?
The InChIKey is RNBOVAREAYKLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-5-6-7-8-9-10(11)12-4-2/h7,9H,3-6H2,1-2H3.
What are the key properties of ethyl octa-2,3-dienoate?
ethyl octa-2,3-dienoate has a molecular weight of 168.24 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl octa-2,3-dienoate is sourced from PubChem (CID 15202653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).