(3-ethyl-7-methylnon-6-enyl) 2-oxopentanoate

C17H30O3 — CID 156896263

IUPAC(3-ethyl-7-methylnon-6-enyl) 2-oxopentanoate
SMILESCCCC(=O)C(=O)OCCC(CC)CCC=C(C)CC
InChIInChI=1S/C17H30O3/c1-5-9-16(18)17(19)20-13-12-15(7-3)11-8-10-14(4)6-2/h10,15H,5-9,11-13H2,1-4H3
InChIKeyOIKRGXIAGWQGOJ-UHFFFAOYSA-N
MW282.42 g/mol
LogP4.45
Rot. Bonds11

About (3-ethyl-7-methylnon-6-enyl) 2-oxopentanoate

(3-ethyl-7-methylnon-6-enyl) 2-oxopentanoate (PubChem CID 156896263) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is (3-ethyl-7-methylnon-6-enyl) 2-oxopentanoate.

Molecular Properties

Compound Name(3-ethyl-7-methylnon-6-enyl) 2-oxopentanoate
PubChem CID156896263
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name(3-ethyl-7-methylnon-6-enyl) 2-oxopentanoate
SMILESCCCC(=O)C(=O)OCCC(CC)CCC=C(C)CC
InChIInChI=1S/C17H30O3/c1-5-9-16(18)17(19)20-13-12-15(7-3)11-8-10-14(4)6-2/h10,15H,5-9,11-13H2,1-4H3
InChIKeyOIKRGXIAGWQGOJ-UHFFFAOYSA-N
XLogP4.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-7-methylnon-6-enyl) 2-oxopentanoate?
The IUPAC name of (3-ethyl-7-methylnon-6-enyl) 2-oxopentanoate (CID 156896263) is (3-ethyl-7-methylnon-6-enyl) 2-oxopentanoate.
What is the SMILES notation for (3-ethyl-7-methylnon-6-enyl) 2-oxopentanoate?
The canonical SMILES for (3-ethyl-7-methylnon-6-enyl) 2-oxopentanoate is CCCC(=O)C(=O)OCCC(CC)CCC=C(C)CC.
What is the InChIKey of (3-ethyl-7-methylnon-6-enyl) 2-oxopentanoate?
The InChIKey is OIKRGXIAGWQGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-5-9-16(18)17(19)20-13-12-15(7-3)11-8-10-14(4)6-2/h10,15H,5-9,11-13H2,1-4H3.
What are the key properties of (3-ethyl-7-methylnon-6-enyl) 2-oxopentanoate?
(3-ethyl-7-methylnon-6-enyl) 2-oxopentanoate has a molecular weight of 282.42 g/mol, XLogP of 4.45, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-7-methylnon-6-enyl) 2-oxopentanoate is sourced from PubChem (CID 156896263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).