1-pyrrolidin-1-ylethyl 9-oxononanoate

C15H27NO3 — CID 54343070

IUPAC1-pyrrolidin-1-ylethyl 9-oxononanoate
SMILESCC(OC(=O)CCCCCCCC=O)N1CCCC1
InChIInChI=1S/C15H27NO3/c1-14(16-11-7-8-12-16)19-15(18)10-6-4-2-3-5-9-13-17/h13-14H,2-12H2,1H3
InChIKeyUAILMMPSDULGKG-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.90
Rot. Bonds10

About 1-pyrrolidin-1-ylethyl 9-oxononanoate

1-pyrrolidin-1-ylethyl 9-oxononanoate (PubChem CID 54343070) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is 1-pyrrolidin-1-ylethyl 9-oxononanoate.

Molecular Properties

Compound Name1-pyrrolidin-1-ylethyl 9-oxononanoate
PubChem CID54343070
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name1-pyrrolidin-1-ylethyl 9-oxononanoate
SMILESCC(OC(=O)CCCCCCCC=O)N1CCCC1
InChIInChI=1S/C15H27NO3/c1-14(16-11-7-8-12-16)19-15(18)10-6-4-2-3-5-9-13-17/h13-14H,2-12H2,1H3
InChIKeyUAILMMPSDULGKG-UHFFFAOYSA-N
XLogP2.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.90
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'}

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Related Compounds

methyl 13-oxotridecanoate
CID 10331995
methyl 10-oxodecanoate
CID 519005
bis(6-oxohexanoyl) dodecanedioate
CID 57274603
bis(6-oxohexanoyl) hexanedioate
CID 166709220
acetyl 9-oxononanoate
CID 174949350
octan-3-yl 18-oxooctadecanoate
CID 54280507
amino 12-oxododecanoate
CID 57157171
nonanoyl 9-oxononanoate
CID 134607254
ethyl 20-oxoicosanoate;methanol
CID 177225570
bis(5-oxopentanoyl) decanedioate
CID 175084020
6-oxohexan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 11257396
[3-hydroxy-2-(9-oxononanoyloxy)propyl] heptadecanoate
CID 88898817

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-ylethyl 9-oxononanoate?
The IUPAC name of 1-pyrrolidin-1-ylethyl 9-oxononanoate (CID 54343070) is 1-pyrrolidin-1-ylethyl 9-oxononanoate.
What is the SMILES notation for 1-pyrrolidin-1-ylethyl 9-oxononanoate?
The canonical SMILES for 1-pyrrolidin-1-ylethyl 9-oxononanoate is CC(OC(=O)CCCCCCCC=O)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-ylethyl 9-oxononanoate?
The InChIKey is UAILMMPSDULGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-14(16-11-7-8-12-16)19-15(18)10-6-4-2-3-5-9-13-17/h13-14H,2-12H2,1H3.
What are the key properties of 1-pyrrolidin-1-ylethyl 9-oxononanoate?
1-pyrrolidin-1-ylethyl 9-oxononanoate has a molecular weight of 269.38 g/mol, XLogP of 2.90, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-ylethyl 9-oxononanoate is sourced from PubChem (CID 54343070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).