(3-ethenyl-6-oxoheptyl) 6-methoxyhexanoate

C16H28O4 — CID 58749978

IUPAC(3-ethenyl-6-oxoheptyl) 6-methoxyhexanoate
SMILESC=CC(CCOC(=O)CCCCCOC)CCC(C)=O
InChIInChI=1S/C16H28O4/c1-4-15(10-9-14(2)17)11-13-20-16(18)8-6-5-7-12-19-3/h4,15H,1,5-13H2,2-3H3
InChIKeyWLEJSNGVOPORBA-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.30
Rot. Bonds13

About (3-ethenyl-6-oxoheptyl) 6-methoxyhexanoate

(3-ethenyl-6-oxoheptyl) 6-methoxyhexanoate (PubChem CID 58749978) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is (3-ethenyl-6-oxoheptyl) 6-methoxyhexanoate.

Molecular Properties

Compound Name(3-ethenyl-6-oxoheptyl) 6-methoxyhexanoate
PubChem CID58749978
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name(3-ethenyl-6-oxoheptyl) 6-methoxyhexanoate
SMILESC=CC(CCOC(=O)CCCCCOC)CCC(C)=O
InChIInChI=1S/C16H28O4/c1-4-15(10-9-14(2)17)11-13-20-16(18)8-6-5-7-12-19-3/h4,15H,1,5-13H2,2-3H3
InChIKeyWLEJSNGVOPORBA-UHFFFAOYSA-N
XLogP3.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-ethenyl-6-oxoheptyl) 6-methoxyhexanoate?
The IUPAC name of (3-ethenyl-6-oxoheptyl) 6-methoxyhexanoate (CID 58749978) is (3-ethenyl-6-oxoheptyl) 6-methoxyhexanoate.
What is the SMILES notation for (3-ethenyl-6-oxoheptyl) 6-methoxyhexanoate?
The canonical SMILES for (3-ethenyl-6-oxoheptyl) 6-methoxyhexanoate is C=CC(CCOC(=O)CCCCCOC)CCC(C)=O.
What is the InChIKey of (3-ethenyl-6-oxoheptyl) 6-methoxyhexanoate?
The InChIKey is WLEJSNGVOPORBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-4-15(10-9-14(2)17)11-13-20-16(18)8-6-5-7-12-19-3/h4,15H,1,5-13H2,2-3H3.
What are the key properties of (3-ethenyl-6-oxoheptyl) 6-methoxyhexanoate?
(3-ethenyl-6-oxoheptyl) 6-methoxyhexanoate has a molecular weight of 284.40 g/mol, XLogP of 3.30, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethenyl-6-oxoheptyl) 6-methoxyhexanoate is sourced from PubChem (CID 58749978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).