2,2,3,3,3-pentafluoropropyl 3-ethyl-3-(2-methylprop-2-enoyloxy)pentanoate

C14H19F5O4 — CID 57435447

IUPAC2,2,3,3,3-pentafluoropropyl 3-ethyl-3-(2-methylprop-2-enoyloxy)pentanoate
SMILESC=C(C)C(=O)OC(CC)(CC)CC(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C14H19F5O4/c1-5-12(6-2,23-11(21)9(3)4)7-10(20)22-8-13(15,16)14(17,18)19/h3,5-8H2,1-2,4H3
InChIKeyDZAUZDRCMVWKIZ-UHFFFAOYSA-N
MW346.29 g/mol
LogP3.80
Rot. Bonds8

About 2,2,3,3,3-pentafluoropropyl 3-ethyl-3-(2-methylprop-2-enoyloxy)pentanoate

2,2,3,3,3-pentafluoropropyl 3-ethyl-3-(2-methylprop-2-enoyloxy)pentanoate (PubChem CID 57435447) has the molecular formula C14H19F5O4 and a molecular weight of 346.29 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoropropyl 3-ethyl-3-(2-methylprop-2-enoyloxy)pentanoate.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoropropyl 3-ethyl-3-(2-methylprop-2-enoyloxy)pentanoate
PubChem CID57435447
Molecular FormulaC14H19F5O4
Molecular Weight346.29 g/mol
Exact Mass346.12
IUPAC Name2,2,3,3,3-pentafluoropropyl 3-ethyl-3-(2-methylprop-2-enoyloxy)pentanoate
SMILESC=C(C)C(=O)OC(CC)(CC)CC(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C14H19F5O4/c1-5-12(6-2,23-11(21)9(3)4)7-10(20)22-8-13(15,16)14(17,18)19/h3,5-8H2,1-2,4H3
InChIKeyDZAUZDRCMVWKIZ-UHFFFAOYSA-N
XLogP3.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-methylprop-2-enoyloxy)pentanoate?
The IUPAC name of 2,2,3,3,3-pentafluoropropyl 3-ethyl-3-(2-methylprop-2-enoyloxy)pentanoate (CID 57435447) is 2,2,3,3,3-pentafluoropropyl 3-ethyl-3-(2-methylprop-2-enoyloxy)pentanoate.
What is the SMILES notation for 2,2,3,3,3-pentafluoropropyl 3-ethyl-3-(2-methylprop-2-enoyloxy)pentanoate?
The canonical SMILES for 2,2,3,3,3-pentafluoropropyl 3-ethyl-3-(2-methylprop-2-enoyloxy)pentanoate is C=C(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-methylprop-2-enoyloxy)pentanoate?
The InChIKey is DZAUZDRCMVWKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F5O4/c1-5-12(6-2,23-11(21)9(3)4)7-10(20)22-8-13(15,16)14(17,18)19/h3,5-8H2,1-2,4H3.
What are the key properties of 2,2,3,3,3-pentafluoropropyl 3-ethyl-3-(2-methylprop-2-enoyloxy)pentanoate?
2,2,3,3,3-pentafluoropropyl 3-ethyl-3-(2-methylprop-2-enoyloxy)pentanoate has a molecular weight of 346.29 g/mol, XLogP of 3.80, 8 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-methylprop-2-enoyloxy)pentanoate is sourced from PubChem (CID 57435447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).