ethyl 3-oxo-2-pent-4-enylnon-8-enoate

C16H26O3 — CID 135039192

IUPACethyl 3-oxo-2-pent-4-enylnon-8-enoate
SMILESC=CCCCCC(=O)C(CCCC=C)C(=O)OCC
InChIInChI=1S/C16H26O3/c1-4-7-9-11-13-15(17)14(12-10-8-5-2)16(18)19-6-3/h4-5,14H,1-2,6-13H2,3H3
InChIKeyPQTWPYGMKKBWBO-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.84
Rot. Bonds12

About ethyl 3-oxo-2-pent-4-enylnon-8-enoate

ethyl 3-oxo-2-pent-4-enylnon-8-enoate (PubChem CID 135039192) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is ethyl 3-oxo-2-pent-4-enylnon-8-enoate.

Molecular Properties

Compound Nameethyl 3-oxo-2-pent-4-enylnon-8-enoate
PubChem CID135039192
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nameethyl 3-oxo-2-pent-4-enylnon-8-enoate
SMILESC=CCCCCC(=O)C(CCCC=C)C(=O)OCC
InChIInChI=1S/C16H26O3/c1-4-7-9-11-13-15(17)14(12-10-8-5-2)16(18)19-6-3/h4-5,14H,1-2,6-13H2,3H3
InChIKeyPQTWPYGMKKBWBO-UHFFFAOYSA-N
XLogP3.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-pent-4-enylnon-8-enoate?
The IUPAC name of ethyl 3-oxo-2-pent-4-enylnon-8-enoate (CID 135039192) is ethyl 3-oxo-2-pent-4-enylnon-8-enoate.
What is the SMILES notation for ethyl 3-oxo-2-pent-4-enylnon-8-enoate?
The canonical SMILES for ethyl 3-oxo-2-pent-4-enylnon-8-enoate is C=CCCCCC(=O)C(CCCC=C)C(=O)OCC.
What is the InChIKey of ethyl 3-oxo-2-pent-4-enylnon-8-enoate?
The InChIKey is PQTWPYGMKKBWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-4-7-9-11-13-15(17)14(12-10-8-5-2)16(18)19-6-3/h4-5,14H,1-2,6-13H2,3H3.
What are the key properties of ethyl 3-oxo-2-pent-4-enylnon-8-enoate?
ethyl 3-oxo-2-pent-4-enylnon-8-enoate has a molecular weight of 266.38 g/mol, XLogP of 3.84, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-pent-4-enylnon-8-enoate is sourced from PubChem (CID 135039192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).