ethyl 4,4,5,5,5-pentafluoro-3,3-bis(prop-2-ynoxy)pentanoate

C13H13F5O4 — CID 132579781

IUPACethyl 4,4,5,5,5-pentafluoro-3,3-bis(prop-2-ynoxy)pentanoate
SMILESC#CCOC(CC(=O)OCC)(OCC#C)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H13F5O4/c1-4-7-21-11(22-8-5-2,9-10(19)20-6-3)12(14,15)13(16,17)18/h1-2H,6-9H2,3H3
InChIKeyQRNSRWPGYWLCNB-UHFFFAOYSA-N
MW328.23 g/mol
LogP2.13
Rot. Bonds8

About ethyl 4,4,5,5,5-pentafluoro-3,3-bis(prop-2-ynoxy)pentanoate

ethyl 4,4,5,5,5-pentafluoro-3,3-bis(prop-2-ynoxy)pentanoate (PubChem CID 132579781) has the molecular formula C13H13F5O4 and a molecular weight of 328.23 g/mol. Its IUPAC name is ethyl 4,4,5,5,5-pentafluoro-3,3-bis(prop-2-ynoxy)pentanoate.

Molecular Properties

Compound Nameethyl 4,4,5,5,5-pentafluoro-3,3-bis(prop-2-ynoxy)pentanoate
PubChem CID132579781
Molecular FormulaC13H13F5O4
Molecular Weight328.23 g/mol
Exact Mass328.07
IUPAC Nameethyl 4,4,5,5,5-pentafluoro-3,3-bis(prop-2-ynoxy)pentanoate
SMILESC#CCOC(CC(=O)OCC)(OCC#C)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H13F5O4/c1-4-7-21-11(22-8-5-2,9-10(19)20-6-3)12(14,15)13(16,17)18/h1-2H,6-9H2,3H3
InChIKeyQRNSRWPGYWLCNB-UHFFFAOYSA-N
XLogP2.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.23
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,5,5,5-pentafluoro-3,3-bis(prop-2-ynoxy)pentanoate?
The IUPAC name of ethyl 4,4,5,5,5-pentafluoro-3,3-bis(prop-2-ynoxy)pentanoate (CID 132579781) is ethyl 4,4,5,5,5-pentafluoro-3,3-bis(prop-2-ynoxy)pentanoate.
What is the SMILES notation for ethyl 4,4,5,5,5-pentafluoro-3,3-bis(prop-2-ynoxy)pentanoate?
The canonical SMILES for ethyl 4,4,5,5,5-pentafluoro-3,3-bis(prop-2-ynoxy)pentanoate is C#CCOC(CC(=O)OCC)(OCC#C)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 4,4,5,5,5-pentafluoro-3,3-bis(prop-2-ynoxy)pentanoate?
The InChIKey is QRNSRWPGYWLCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F5O4/c1-4-7-21-11(22-8-5-2,9-10(19)20-6-3)12(14,15)13(16,17)18/h1-2H,6-9H2,3H3.
What are the key properties of ethyl 4,4,5,5,5-pentafluoro-3,3-bis(prop-2-ynoxy)pentanoate?
ethyl 4,4,5,5,5-pentafluoro-3,3-bis(prop-2-ynoxy)pentanoate has a molecular weight of 328.23 g/mol, XLogP of 2.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,5,5,5-pentafluoro-3,3-bis(prop-2-ynoxy)pentanoate is sourced from PubChem (CID 132579781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).