1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate

C10H13F5O5 — CID 156762009

IUPAC1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
SMILESCCOC(=O)C(O)(C(=O)OC(C)C)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H13F5O5/c1-4-19-6(16)8(18,7(17)20-5(2)3)9(11,12)10(13,14)15/h5,18H,4H2,1-3H3
InChIKeyDKASHDHGZXTLDH-UHFFFAOYSA-N
MW308.20 g/mol
LogP1.43
Rot. Bonds5

About 1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate

1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate (PubChem CID 156762009) has the molecular formula C10H13F5O5 and a molecular weight of 308.20 g/mol. Its IUPAC name is 1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
PubChem CID156762009
Molecular FormulaC10H13F5O5
Molecular Weight308.20 g/mol
Exact Mass308.07
IUPAC Name1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
SMILESCCOC(=O)C(O)(C(=O)OC(C)C)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H13F5O5/c1-4-19-6(16)8(18,7(17)20-5(2)3)9(11,12)10(13,14)15/h5,18H,4H2,1-3H3
InChIKeyDKASHDHGZXTLDH-UHFFFAOYSA-N
XLogP1.43
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate?
The IUPAC name of 1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate (CID 156762009) is 1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate is CCOC(=O)C(O)(C(=O)OC(C)C)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate?
The InChIKey is DKASHDHGZXTLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F5O5/c1-4-19-6(16)8(18,7(17)20-5(2)3)9(11,12)10(13,14)15/h5,18H,4H2,1-3H3.
What are the key properties of 1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate?
1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate has a molecular weight of 308.20 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate is sourced from PubChem (CID 156762009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).