ethyl 18-fluorooctadecanoate

C20H39FO2 — CID 155894246

IUPACethyl 18-fluorooctadecanoate
SMILESCCOC(=O)CCCCCCCCCCCCCCCCCF
InChIInChI=1S/C20H39FO2/c1-2-23-20(22)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21/h2-19H2,1H3
InChIKeyXHCJVIUSUCFRDH-UHFFFAOYSA-N
MW330.53 g/mol
LogP6.76
Rot. Bonds18

About ethyl 18-fluorooctadecanoate

ethyl 18-fluorooctadecanoate (PubChem CID 155894246) has the molecular formula C20H39FO2 and a molecular weight of 330.53 g/mol. Its IUPAC name is ethyl 18-fluorooctadecanoate.

Molecular Properties

Compound Nameethyl 18-fluorooctadecanoate
PubChem CID155894246
Molecular FormulaC20H39FO2
Molecular Weight330.53 g/mol
Exact Mass330.29
IUPAC Nameethyl 18-fluorooctadecanoate
SMILESCCOC(=O)CCCCCCCCCCCCCCCCCF
InChIInChI=1S/C20H39FO2/c1-2-23-20(22)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21/h2-19H2,1H3
InChIKeyXHCJVIUSUCFRDH-UHFFFAOYSA-N
XLogP6.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.53
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-fluorohexanoate
CID 11518
diethyl icosanedioate
CID 5058538
diethyl hexanedioate
CID 160747628
sodium;diethyl decanedioate;hydride
CID 173076435
ethyl 16-aminohexadecanoate;hydrobromide
CID 173405590
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl decanoate;methanol
CID 161391102
23-ethoxy-23-oxotricosanoic acid
CID 67326593
21-ethoxy-21-oxohenicosanoic acid
CID 155487301

Frequently Asked Questions

What is the IUPAC name of ethyl 18-fluorooctadecanoate?
The IUPAC name of ethyl 18-fluorooctadecanoate (CID 155894246) is ethyl 18-fluorooctadecanoate.
What is the SMILES notation for ethyl 18-fluorooctadecanoate?
The canonical SMILES for ethyl 18-fluorooctadecanoate is CCOC(=O)CCCCCCCCCCCCCCCCCF.
What is the InChIKey of ethyl 18-fluorooctadecanoate?
The InChIKey is XHCJVIUSUCFRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39FO2/c1-2-23-20(22)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21/h2-19H2,1H3.
What are the key properties of ethyl 18-fluorooctadecanoate?
ethyl 18-fluorooctadecanoate has a molecular weight of 330.53 g/mol, XLogP of 6.76, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 18-fluorooctadecanoate is sourced from PubChem (CID 155894246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).