ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate

C9H5F13O2 — CID 526468

IUPACethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
SMILESCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H5F13O2/c1-2-24-3(23)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h2H2,1H3
InChIKeyZESCSNXJAROIJS-UHFFFAOYSA-N
MW392.11 g/mol
LogP4.29
Rot. Bonds6

About ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate

ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate (PubChem CID 526468) has the molecular formula C9H5F13O2 and a molecular weight of 392.11 g/mol. Its IUPAC name is ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate.

Molecular Properties

Compound Nameethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
PubChem CID526468
Molecular FormulaC9H5F13O2
Molecular Weight392.11 g/mol
Exact Mass392.01
IUPAC Nameethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
SMILESCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H5F13O2/c1-2-24-3(23)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h2H2,1H3
InChIKeyZESCSNXJAROIJS-UHFFFAOYSA-N
XLogP4.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.11
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate with MolForge

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Related Compounds

2,2,2-trifluoroethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 2748479
ethyl 2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-2-(trifluoromethyl)heptanoate
CID 174510530
ethyl 2,2,3,3,4,4,5,5-octafluoro-6-oxohexanoate
CID 171417892
octyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 86127603
2,2-bis(2,2,3,3,4,4,4-heptafluorobutanoyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91697752
N-ethoxy-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
CID 174754859
ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecanoate
CID 155682591
2-hydroxyethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
CID 13278449
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononaneperoxoate
CID 15687701
ethyl 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoro-3-methylundecanoate
CID 139719370
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
2,2,3,3,4,4,5,5,6,6,6-undecafluorohexaneperoxoic acid
CID 14492204

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate?
The IUPAC name of ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate (CID 526468) is ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate.
What is the SMILES notation for ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate?
The canonical SMILES for ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate is CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate?
The InChIKey is ZESCSNXJAROIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F13O2/c1-2-24-3(23)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h2H2,1H3.
What are the key properties of ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate?
ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate has a molecular weight of 392.11 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate is sourced from PubChem (CID 526468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).