2,2,3,3,3-pentafluoropropyl 3-ethyl-3-(2-methylbutanoyloxy)pentanoate

C15H23F5O4 — CID 58005017

IUPAC2,2,3,3,3-pentafluoropropyl 3-ethyl-3-(2-methylbutanoyloxy)pentanoate
SMILESCCC(C)C(=O)OC(CC)(CC)CC(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C15H23F5O4/c1-5-10(4)12(22)24-13(6-2,7-3)8-11(21)23-9-14(16,17)15(18,19)20/h10H,5-9H2,1-4H3
InChIKeyCNZBDWVWIOLWKD-UHFFFAOYSA-N
MW362.34 g/mol
LogP4.27
Rot. Bonds9

About 2,2,3,3,3-pentafluoropropyl 3-ethyl-3-(2-methylbutanoyloxy)pentanoate

2,2,3,3,3-pentafluoropropyl 3-ethyl-3-(2-methylbutanoyloxy)pentanoate (PubChem CID 58005017) has the molecular formula C15H23F5O4 and a molecular weight of 362.34 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoropropyl 3-ethyl-3-(2-methylbutanoyloxy)pentanoate.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoropropyl 3-ethyl-3-(2-methylbutanoyloxy)pentanoate
PubChem CID58005017
Molecular FormulaC15H23F5O4
Molecular Weight362.34 g/mol
Exact Mass362.15
IUPAC Name2,2,3,3,3-pentafluoropropyl 3-ethyl-3-(2-methylbutanoyloxy)pentanoate
SMILESCCC(C)C(=O)OC(CC)(CC)CC(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C15H23F5O4/c1-5-10(4)12(22)24-13(6-2,7-3)8-11(21)23-9-14(16,17)15(18,19)20/h10H,5-9H2,1-4H3
InChIKeyCNZBDWVWIOLWKD-UHFFFAOYSA-N
XLogP4.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoropropyl 3-ethyl-3-(2-methylbutanoyloxy)pentanoate?
The IUPAC name of 2,2,3,3,3-pentafluoropropyl 3-ethyl-3-(2-methylbutanoyloxy)pentanoate (CID 58005017) is 2,2,3,3,3-pentafluoropropyl 3-ethyl-3-(2-methylbutanoyloxy)pentanoate.
What is the SMILES notation for 2,2,3,3,3-pentafluoropropyl 3-ethyl-3-(2-methylbutanoyloxy)pentanoate?
The canonical SMILES for 2,2,3,3,3-pentafluoropropyl 3-ethyl-3-(2-methylbutanoyloxy)pentanoate is CCC(C)C(=O)OC(CC)(CC)CC(=O)OCC(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,3-pentafluoropropyl 3-ethyl-3-(2-methylbutanoyloxy)pentanoate?
The InChIKey is CNZBDWVWIOLWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F5O4/c1-5-10(4)12(22)24-13(6-2,7-3)8-11(21)23-9-14(16,17)15(18,19)20/h10H,5-9H2,1-4H3.
What are the key properties of 2,2,3,3,3-pentafluoropropyl 3-ethyl-3-(2-methylbutanoyloxy)pentanoate?
2,2,3,3,3-pentafluoropropyl 3-ethyl-3-(2-methylbutanoyloxy)pentanoate has a molecular weight of 362.34 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoropropyl 3-ethyl-3-(2-methylbutanoyloxy)pentanoate is sourced from PubChem (CID 58005017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).