[1-oxo-1-(2-oxohex-5-en-3-yloxy)propan-2-yl] 6-methoxyhexanoate

C16H26O6 — CID 58035924

IUPAC[1-oxo-1-(2-oxohex-5-en-3-yloxy)propan-2-yl] 6-methoxyhexanoate
SMILESC=CCC(OC(=O)C(C)OC(=O)CCCCCOC)C(C)=O
InChIInChI=1S/C16H26O6/c1-5-9-14(12(2)17)22-16(19)13(3)21-15(18)10-7-6-8-11-20-4/h5,13-14H,1,6-11H2,2-4H3
InChIKeyMKBODOLAFRDJAY-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.20
Rot. Bonds12

About [1-oxo-1-(2-oxohex-5-en-3-yloxy)propan-2-yl] 6-methoxyhexanoate

[1-oxo-1-(2-oxohex-5-en-3-yloxy)propan-2-yl] 6-methoxyhexanoate (PubChem CID 58035924) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is [1-oxo-1-(2-oxohex-5-en-3-yloxy)propan-2-yl] 6-methoxyhexanoate.

Molecular Properties

Compound Name[1-oxo-1-(2-oxohex-5-en-3-yloxy)propan-2-yl] 6-methoxyhexanoate
PubChem CID58035924
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name[1-oxo-1-(2-oxohex-5-en-3-yloxy)propan-2-yl] 6-methoxyhexanoate
SMILESC=CCC(OC(=O)C(C)OC(=O)CCCCCOC)C(C)=O
InChIInChI=1S/C16H26O6/c1-5-9-14(12(2)17)22-16(19)13(3)21-15(18)10-7-6-8-11-20-4/h5,13-14H,1,6-11H2,2-4H3
InChIKeyMKBODOLAFRDJAY-UHFFFAOYSA-N
XLogP2.20
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.20
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 [1-oxo-1-(2-oxohex-5-en-3-yloxy)propan-2-yl] 6-methoxyhexanoate?
The IUPAC name of [1-oxo-1-(2-oxohex-5-en-3-yloxy)propan-2-yl] 6-methoxyhexanoate (CID 58035924) is [1-oxo-1-(2-oxohex-5-en-3-yloxy)propan-2-yl] 6-methoxyhexanoate.
What is the SMILES notation for [1-oxo-1-(2-oxohex-5-en-3-yloxy)propan-2-yl] 6-methoxyhexanoate?
The canonical SMILES for [1-oxo-1-(2-oxohex-5-en-3-yloxy)propan-2-yl] 6-methoxyhexanoate is C=CCC(OC(=O)C(C)OC(=O)CCCCCOC)C(C)=O.
What is the InChIKey of [1-oxo-1-(2-oxohex-5-en-3-yloxy)propan-2-yl] 6-methoxyhexanoate?
The InChIKey is MKBODOLAFRDJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O6/c1-5-9-14(12(2)17)22-16(19)13(3)21-15(18)10-7-6-8-11-20-4/h5,13-14H,1,6-11H2,2-4H3.
What are the key properties of [1-oxo-1-(2-oxohex-5-en-3-yloxy)propan-2-yl] 6-methoxyhexanoate?
[1-oxo-1-(2-oxohex-5-en-3-yloxy)propan-2-yl] 6-methoxyhexanoate has a molecular weight of 314.38 g/mol, XLogP of 2.20, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2-oxohex-5-en-3-yloxy)propan-2-yl] 6-methoxyhexanoate is sourced from PubChem (CID 58035924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).