methyl 9-(diethylamino)-9-oxononanoate

C14H27NO3 — CID 135391100

IUPACmethyl 9-(diethylamino)-9-oxononanoate
SMILESCCN(CC)C(=O)CCCCCCCC(=O)OC
InChIInChI=1S/C14H27NO3/c1-4-15(5-2)13(16)11-9-7-6-8-10-12-14(17)18-3/h4-12H2,1-3H3
InChIKeyMTRXBOFPRYGYSB-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.76
Rot. Bonds10

About methyl 9-(diethylamino)-9-oxononanoate

methyl 9-(diethylamino)-9-oxononanoate (PubChem CID 135391100) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is methyl 9-(diethylamino)-9-oxononanoate.

Molecular Properties

Compound Namemethyl 9-(diethylamino)-9-oxononanoate
PubChem CID135391100
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Namemethyl 9-(diethylamino)-9-oxononanoate
SMILESCCN(CC)C(=O)CCCCCCCC(=O)OC
InChIInChI=1S/C14H27NO3/c1-4-15(5-2)13(16)11-9-7-6-8-10-12-14(17)18-3/h4-12H2,1-3H3
InChIKeyMTRXBOFPRYGYSB-UHFFFAOYSA-N
XLogP2.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 9-(diethylamino)-9-oxononanoate?
The IUPAC name of methyl 9-(diethylamino)-9-oxononanoate (CID 135391100) is methyl 9-(diethylamino)-9-oxononanoate.
What is the SMILES notation for methyl 9-(diethylamino)-9-oxononanoate?
The canonical SMILES for methyl 9-(diethylamino)-9-oxononanoate is CCN(CC)C(=O)CCCCCCCC(=O)OC.
What is the InChIKey of methyl 9-(diethylamino)-9-oxononanoate?
The InChIKey is MTRXBOFPRYGYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-4-15(5-2)13(16)11-9-7-6-8-10-12-14(17)18-3/h4-12H2,1-3H3.
What are the key properties of methyl 9-(diethylamino)-9-oxononanoate?
methyl 9-(diethylamino)-9-oxononanoate has a molecular weight of 257.37 g/mol, XLogP of 2.76, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(diethylamino)-9-oxononanoate is sourced from PubChem (CID 135391100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).