ethyl 2-methyl-3-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propanoate

C11H11F9O2 — CID 155658037

IUPACethyl 2-methyl-3-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propanoate
SMILESCCOC(=O)C(C)CC1(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C11H11F9O2/c1-3-22-6(21)5(2)4-7(12)8(13,14)10(17,18)11(19,20)9(7,15)16/h5H,3-4H2,1-2H3
InChIKeyBJHDNQSINPQCBJ-UHFFFAOYSA-N
MW346.19 g/mol
LogP3.84
Rot. Bonds4

About ethyl 2-methyl-3-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propanoate

ethyl 2-methyl-3-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propanoate (PubChem CID 155658037) has the molecular formula C11H11F9O2 and a molecular weight of 346.19 g/mol. Its IUPAC name is ethyl 2-methyl-3-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propanoate
PubChem CID155658037
Molecular FormulaC11H11F9O2
Molecular Weight346.19 g/mol
Exact Mass346.06
IUPAC Nameethyl 2-methyl-3-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propanoate
SMILESCCOC(=O)C(C)CC1(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C11H11F9O2/c1-3-22-6(21)5(2)4-7(12)8(13,14)10(17,18)11(19,20)9(7,15)16/h5H,3-4H2,1-2H3
InChIKeyBJHDNQSINPQCBJ-UHFFFAOYSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.19
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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ethyl (2R,4S)-4-hydroxy-2-methylpentanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propanoate?
The IUPAC name of ethyl 2-methyl-3-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propanoate (CID 155658037) is ethyl 2-methyl-3-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propanoate.
What is the SMILES notation for ethyl 2-methyl-3-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propanoate?
The canonical SMILES for ethyl 2-methyl-3-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propanoate is CCOC(=O)C(C)CC1(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of ethyl 2-methyl-3-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propanoate?
The InChIKey is BJHDNQSINPQCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F9O2/c1-3-22-6(21)5(2)4-7(12)8(13,14)10(17,18)11(19,20)9(7,15)16/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 2-methyl-3-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propanoate?
ethyl 2-methyl-3-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propanoate has a molecular weight of 346.19 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propanoate is sourced from PubChem (CID 155658037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).