ethyl 3,8-dioxononanoate

C11H18O4 — CID 14400113

IUPACethyl 3,8-dioxononanoate
SMILESCCOC(=O)CC(=O)CCCCC(C)=O
InChIInChI=1S/C11H18O4/c1-3-15-11(14)8-10(13)7-5-4-6-9(2)12/h3-8H2,1-2H3
InChIKeyDYUOIOSGEDEYNR-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.66
Rot. Bonds8

About ethyl 3,8-dioxononanoate

ethyl 3,8-dioxononanoate (PubChem CID 14400113) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl 3,8-dioxononanoate.

Molecular Properties

Compound Nameethyl 3,8-dioxononanoate
PubChem CID14400113
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl 3,8-dioxononanoate
SMILESCCOC(=O)CC(=O)CCCCC(C)=O
InChIInChI=1S/C11H18O4/c1-3-15-11(14)8-10(13)7-5-4-6-9(2)12/h3-8H2,1-2H3
InChIKeyDYUOIOSGEDEYNR-UHFFFAOYSA-N
XLogP1.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,8-dioxononanoate?
The IUPAC name of ethyl 3,8-dioxononanoate (CID 14400113) is ethyl 3,8-dioxononanoate.
What is the SMILES notation for ethyl 3,8-dioxononanoate?
The canonical SMILES for ethyl 3,8-dioxononanoate is CCOC(=O)CC(=O)CCCCC(C)=O.
What is the InChIKey of ethyl 3,8-dioxononanoate?
The InChIKey is DYUOIOSGEDEYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-3-15-11(14)8-10(13)7-5-4-6-9(2)12/h3-8H2,1-2H3.
What are the key properties of ethyl 3,8-dioxononanoate?
ethyl 3,8-dioxononanoate has a molecular weight of 214.26 g/mol, XLogP of 1.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,8-dioxononanoate is sourced from PubChem (CID 14400113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).