ethyl 4,4-difluoro-9-oxoundecanoate

C13H22F2O3 — CID 156700232

IUPACethyl 4,4-difluoro-9-oxoundecanoate
SMILESCCOC(=O)CCC(F)(F)CCCCC(=O)CC
InChIInChI=1S/C13H22F2O3/c1-3-11(16)7-5-6-9-13(14,15)10-8-12(17)18-4-2/h3-10H2,1-2H3
InChIKeyDPSQHGNBUGTRMN-UHFFFAOYSA-N
MW264.31 g/mol
LogP3.50
Rot. Bonds10

About ethyl 4,4-difluoro-9-oxoundecanoate

ethyl 4,4-difluoro-9-oxoundecanoate (PubChem CID 156700232) has the molecular formula C13H22F2O3 and a molecular weight of 264.31 g/mol. Its IUPAC name is ethyl 4,4-difluoro-9-oxoundecanoate.

Molecular Properties

Compound Nameethyl 4,4-difluoro-9-oxoundecanoate
PubChem CID156700232
Molecular FormulaC13H22F2O3
Molecular Weight264.31 g/mol
Exact Mass264.15
IUPAC Nameethyl 4,4-difluoro-9-oxoundecanoate
SMILESCCOC(=O)CCC(F)(F)CCCCC(=O)CC
InChIInChI=1S/C13H22F2O3/c1-3-11(16)7-5-6-9-13(14,15)10-8-12(17)18-4-2/h3-10H2,1-2H3
InChIKeyDPSQHGNBUGTRMN-UHFFFAOYSA-N
XLogP3.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 53.50
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 ethyl 4,4-difluoro-9-oxoundecanoate?
The IUPAC name of ethyl 4,4-difluoro-9-oxoundecanoate (CID 156700232) is ethyl 4,4-difluoro-9-oxoundecanoate.
What is the SMILES notation for ethyl 4,4-difluoro-9-oxoundecanoate?
The canonical SMILES for ethyl 4,4-difluoro-9-oxoundecanoate is CCOC(=O)CCC(F)(F)CCCCC(=O)CC.
What is the InChIKey of ethyl 4,4-difluoro-9-oxoundecanoate?
The InChIKey is DPSQHGNBUGTRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2O3/c1-3-11(16)7-5-6-9-13(14,15)10-8-12(17)18-4-2/h3-10H2,1-2H3.
What are the key properties of ethyl 4,4-difluoro-9-oxoundecanoate?
ethyl 4,4-difluoro-9-oxoundecanoate has a molecular weight of 264.31 g/mol, XLogP of 3.50, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-difluoro-9-oxoundecanoate is sourced from PubChem (CID 156700232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).