ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoate

C14H11F17O2 — CID 15751755

IUPACethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoate
SMILESCCOC(=O)CC(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H11F17O2/c1-3-33-6(32)4-5(2)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h5H,3-4H2,1-2H3
InChIKeyGEYABZDQYVXGBL-UHFFFAOYSA-N
MW534.21 g/mol
LogP6.59
Rot. Bonds10

About ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoate

ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoate (PubChem CID 15751755) has the molecular formula C14H11F17O2 and a molecular weight of 534.21 g/mol. Its IUPAC name is ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoate.

Molecular Properties

Compound Nameethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoate
PubChem CID15751755
Molecular FormulaC14H11F17O2
Molecular Weight534.21 g/mol
Exact Mass534.05
IUPAC Nameethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoate
SMILESCCOC(=O)CC(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H11F17O2/c1-3-33-6(32)4-5(2)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h5H,3-4H2,1-2H3
InChIKeyGEYABZDQYVXGBL-UHFFFAOYSA-N
XLogP6.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.21
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoate with MolForge

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Related Compounds

Octanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-, ethyl ester
CID 76555
Ethyl perfluorononan-1-oate
CID 121681
12-Methyl-13-tridecanolide
CID 534607
Oryctalure
CID 92058
Heptadecafluorononanoic acid, propyl ester
CID 2748478
Butyl perfluorooctanoate
CID 2778841
Ethyl 3-(perfluorohexyl)propanoate
CID 11761588
Heptadecafluorononanoic acid, butyl ester
CID 14473827
Octanoic acid, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-, ethyl ester
CID 11133252
Ethyl 2-methyloctanoate
CID 568363
Ethyl perfluorododecanoate
CID 2737217
Ethyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
CID 14984516

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoate?
The IUPAC name of ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoate (CID 15751755) is ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoate.
What is the SMILES notation for ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoate?
The canonical SMILES for ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoate is CCOC(=O)CC(C)C(F)(F)C(F)(F)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 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoate?
The InChIKey is GEYABZDQYVXGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F17O2/c1-3-33-6(32)4-5(2)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoate?
ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoate has a molecular weight of 534.21 g/mol, XLogP of 6.59, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoate is sourced from PubChem (CID 15751755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).