ethyl 5-hydroxy-8-(oxan-2-yloxy)-3-oxooct-6-enoate

C15H24O6 — CID 54299905

IUPACethyl 5-hydroxy-8-(oxan-2-yloxy)-3-oxooct-6-enoate
SMILESCCOC(=O)CC(=O)CC(O)C=CCOC1CCCCO1
InChIInChI=1S/C15H24O6/c1-2-19-14(18)11-13(17)10-12(16)6-5-9-21-15-7-3-4-8-20-15/h5-6,12,15-16H,2-4,7-11H2,1H3
InChIKeySDLLWCISJKCDOY-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.36
Rot. Bonds9

About ethyl 5-hydroxy-8-(oxan-2-yloxy)-3-oxooct-6-enoate

ethyl 5-hydroxy-8-(oxan-2-yloxy)-3-oxooct-6-enoate (PubChem CID 54299905) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is ethyl 5-hydroxy-8-(oxan-2-yloxy)-3-oxooct-6-enoate.

Molecular Properties

Compound Nameethyl 5-hydroxy-8-(oxan-2-yloxy)-3-oxooct-6-enoate
PubChem CID54299905
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Nameethyl 5-hydroxy-8-(oxan-2-yloxy)-3-oxooct-6-enoate
SMILESCCOC(=O)CC(=O)CC(O)C=CCOC1CCCCO1
InChIInChI=1S/C15H24O6/c1-2-19-14(18)11-13(17)10-12(16)6-5-9-21-15-7-3-4-8-20-15/h5-6,12,15-16H,2-4,7-11H2,1H3
InChIKeySDLLWCISJKCDOY-UHFFFAOYSA-N
XLogP1.36
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-8-(oxan-2-yloxy)-3-oxooct-6-enoate?
The IUPAC name of ethyl 5-hydroxy-8-(oxan-2-yloxy)-3-oxooct-6-enoate (CID 54299905) is ethyl 5-hydroxy-8-(oxan-2-yloxy)-3-oxooct-6-enoate.
What is the SMILES notation for ethyl 5-hydroxy-8-(oxan-2-yloxy)-3-oxooct-6-enoate?
The canonical SMILES for ethyl 5-hydroxy-8-(oxan-2-yloxy)-3-oxooct-6-enoate is CCOC(=O)CC(=O)CC(O)C=CCOC1CCCCO1.
What is the InChIKey of ethyl 5-hydroxy-8-(oxan-2-yloxy)-3-oxooct-6-enoate?
The InChIKey is SDLLWCISJKCDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O6/c1-2-19-14(18)11-13(17)10-12(16)6-5-9-21-15-7-3-4-8-20-15/h5-6,12,15-16H,2-4,7-11H2,1H3.
What are the key properties of ethyl 5-hydroxy-8-(oxan-2-yloxy)-3-oxooct-6-enoate?
ethyl 5-hydroxy-8-(oxan-2-yloxy)-3-oxooct-6-enoate has a molecular weight of 300.35 g/mol, XLogP of 1.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-8-(oxan-2-yloxy)-3-oxooct-6-enoate is sourced from PubChem (CID 54299905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).