(4-oxo-3-propylnon-5-enyl) butanoate

C16H28O3 — CID 91097925

IUPAC(4-oxo-3-propylnon-5-enyl) butanoate
SMILESCCCC=CC(=O)C(CCC)CCOC(=O)CCC
InChIInChI=1S/C16H28O3/c1-4-7-8-11-15(17)14(9-5-2)12-13-19-16(18)10-6-3/h8,11,14H,4-7,9-10,12-13H2,1-3H3
InChIKeyMPKFRPOVYUBFNN-UHFFFAOYSA-N
MW268.40 g/mol
LogP4.06
Rot. Bonds11

About (4-oxo-3-propylnon-5-enyl) butanoate

(4-oxo-3-propylnon-5-enyl) butanoate (PubChem CID 91097925) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (4-oxo-3-propylnon-5-enyl) butanoate.

Molecular Properties

Compound Name(4-oxo-3-propylnon-5-enyl) butanoate
PubChem CID91097925
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(4-oxo-3-propylnon-5-enyl) butanoate
SMILESCCCC=CC(=O)C(CCC)CCOC(=O)CCC
InChIInChI=1S/C16H28O3/c1-4-7-8-11-15(17)14(9-5-2)12-13-19-16(18)10-6-3/h8,11,14H,4-7,9-10,12-13H2,1-3H3
InChIKeyMPKFRPOVYUBFNN-UHFFFAOYSA-N
XLogP4.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-3-propylnon-5-enyl) butanoate?
The IUPAC name of (4-oxo-3-propylnon-5-enyl) butanoate (CID 91097925) is (4-oxo-3-propylnon-5-enyl) butanoate.
What is the SMILES notation for (4-oxo-3-propylnon-5-enyl) butanoate?
The canonical SMILES for (4-oxo-3-propylnon-5-enyl) butanoate is CCCC=CC(=O)C(CCC)CCOC(=O)CCC.
What is the InChIKey of (4-oxo-3-propylnon-5-enyl) butanoate?
The InChIKey is MPKFRPOVYUBFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-4-7-8-11-15(17)14(9-5-2)12-13-19-16(18)10-6-3/h8,11,14H,4-7,9-10,12-13H2,1-3H3.
What are the key properties of (4-oxo-3-propylnon-5-enyl) butanoate?
(4-oxo-3-propylnon-5-enyl) butanoate has a molecular weight of 268.40 g/mol, XLogP of 4.06, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3-propylnon-5-enyl) butanoate is sourced from PubChem (CID 91097925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).