[2-oxo-2-(2-oxohex-5-en-3-yloxy)ethyl] 6-methoxyhexanoate

C15H24O6 — CID 58035921

IUPAC[2-oxo-2-(2-oxohex-5-en-3-yloxy)ethyl] 6-methoxyhexanoate
SMILESC=CCC(OC(=O)COC(=O)CCCCCOC)C(C)=O
InChIInChI=1S/C15H24O6/c1-4-8-13(12(2)16)21-15(18)11-20-14(17)9-6-5-7-10-19-3/h4,13H,1,5-11H2,2-3H3
InChIKeyORVPRGKLMJGWOO-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.81
Rot. Bonds12

About [2-oxo-2-(2-oxohex-5-en-3-yloxy)ethyl] 6-methoxyhexanoate

[2-oxo-2-(2-oxohex-5-en-3-yloxy)ethyl] 6-methoxyhexanoate (PubChem CID 58035921) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is [2-oxo-2-(2-oxohex-5-en-3-yloxy)ethyl] 6-methoxyhexanoate.

Molecular Properties

Compound Name[2-oxo-2-(2-oxohex-5-en-3-yloxy)ethyl] 6-methoxyhexanoate
PubChem CID58035921
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name[2-oxo-2-(2-oxohex-5-en-3-yloxy)ethyl] 6-methoxyhexanoate
SMILESC=CCC(OC(=O)COC(=O)CCCCCOC)C(C)=O
InChIInChI=1S/C15H24O6/c1-4-8-13(12(2)16)21-15(18)11-20-14(17)9-6-5-7-10-19-3/h4,13H,1,5-11H2,2-3H3
InChIKeyORVPRGKLMJGWOO-UHFFFAOYSA-N
XLogP1.81
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [2-oxo-2-(2-oxohex-5-en-3-yloxy)ethyl] 6-methoxyhexanoate?
The IUPAC name of [2-oxo-2-(2-oxohex-5-en-3-yloxy)ethyl] 6-methoxyhexanoate (CID 58035921) is [2-oxo-2-(2-oxohex-5-en-3-yloxy)ethyl] 6-methoxyhexanoate.
What is the SMILES notation for [2-oxo-2-(2-oxohex-5-en-3-yloxy)ethyl] 6-methoxyhexanoate?
The canonical SMILES for [2-oxo-2-(2-oxohex-5-en-3-yloxy)ethyl] 6-methoxyhexanoate is C=CCC(OC(=O)COC(=O)CCCCCOC)C(C)=O.
What is the InChIKey of [2-oxo-2-(2-oxohex-5-en-3-yloxy)ethyl] 6-methoxyhexanoate?
The InChIKey is ORVPRGKLMJGWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O6/c1-4-8-13(12(2)16)21-15(18)11-20-14(17)9-6-5-7-10-19-3/h4,13H,1,5-11H2,2-3H3.
What are the key properties of [2-oxo-2-(2-oxohex-5-en-3-yloxy)ethyl] 6-methoxyhexanoate?
[2-oxo-2-(2-oxohex-5-en-3-yloxy)ethyl] 6-methoxyhexanoate has a molecular weight of 300.35 g/mol, XLogP of 1.81, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-oxohex-5-en-3-yloxy)ethyl] 6-methoxyhexanoate is sourced from PubChem (CID 58035921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).