methyl 2,9-dioxononanoate

C10H16O4 — CID 57232615

IUPACmethyl 2,9-dioxononanoate
SMILESCOC(=O)C(=O)CCCCCCC=O
InChIInChI=1S/C10H16O4/c1-14-10(13)9(12)7-5-3-2-4-6-8-11/h8H,2-7H2,1H3
InChIKeySMLJBJNBRTTXEJ-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.27
Rot. Bonds8

About methyl 2,9-dioxononanoate

methyl 2,9-dioxononanoate (PubChem CID 57232615) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is methyl 2,9-dioxononanoate.

Molecular Properties

Compound Namemethyl 2,9-dioxononanoate
PubChem CID57232615
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namemethyl 2,9-dioxononanoate
SMILESCOC(=O)C(=O)CCCCCCC=O
InChIInChI=1S/C10H16O4/c1-14-10(13)9(12)7-5-3-2-4-6-8-11/h8H,2-7H2,1H3
InChIKeySMLJBJNBRTTXEJ-UHFFFAOYSA-N
XLogP1.27
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,9-dioxononanoate?
The IUPAC name of methyl 2,9-dioxononanoate (CID 57232615) is methyl 2,9-dioxononanoate.
What is the SMILES notation for methyl 2,9-dioxononanoate?
The canonical SMILES for methyl 2,9-dioxononanoate is COC(=O)C(=O)CCCCCCC=O.
What is the InChIKey of methyl 2,9-dioxononanoate?
The InChIKey is SMLJBJNBRTTXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-14-10(13)9(12)7-5-3-2-4-6-8-11/h8H,2-7H2,1H3.
What are the key properties of methyl 2,9-dioxononanoate?
methyl 2,9-dioxononanoate has a molecular weight of 200.23 g/mol, XLogP of 1.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,9-dioxononanoate is sourced from PubChem (CID 57232615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).