(1,3-diacetyloxy-1,1,2,3,3-pentafluoropropan-2-yl) acetate

C9H9F5O6 — CID 135386615

IUPAC(1,3-diacetyloxy-1,1,2,3,3-pentafluoropropan-2-yl) acetate
SMILESCC(=O)OC(F)(F)C(F)(OC(C)=O)C(F)(F)OC(C)=O
InChIInChI=1S/C9H9F5O6/c1-4(15)18-7(10,8(11,12)19-5(2)16)9(13,14)20-6(3)17/h1-3H3
InChIKeySJSSPWJQTOKRPD-UHFFFAOYSA-N
MW308.16 g/mol
LogP1.53
Rot. Bonds5

About (1,3-diacetyloxy-1,1,2,3,3-pentafluoropropan-2-yl) acetate

(1,3-diacetyloxy-1,1,2,3,3-pentafluoropropan-2-yl) acetate (PubChem CID 135386615) has the molecular formula C9H9F5O6 and a molecular weight of 308.16 g/mol. Its IUPAC name is (1,3-diacetyloxy-1,1,2,3,3-pentafluoropropan-2-yl) acetate.

Molecular Properties

Compound Name(1,3-diacetyloxy-1,1,2,3,3-pentafluoropropan-2-yl) acetate
PubChem CID135386615
Molecular FormulaC9H9F5O6
Molecular Weight308.16 g/mol
Exact Mass308.03
IUPAC Name(1,3-diacetyloxy-1,1,2,3,3-pentafluoropropan-2-yl) acetate
SMILESCC(=O)OC(F)(F)C(F)(OC(C)=O)C(F)(F)OC(C)=O
InChIInChI=1S/C9H9F5O6/c1-4(15)18-7(10,8(11,12)19-5(2)16)9(13,14)20-6(3)17/h1-3H3
InChIKeySJSSPWJQTOKRPD-UHFFFAOYSA-N
XLogP1.53
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,3-diacetyloxy-1,1,2,3,3-pentafluoropropan-2-yl) acetate?
The IUPAC name of (1,3-diacetyloxy-1,1,2,3,3-pentafluoropropan-2-yl) acetate (CID 135386615) is (1,3-diacetyloxy-1,1,2,3,3-pentafluoropropan-2-yl) acetate.
What is the SMILES notation for (1,3-diacetyloxy-1,1,2,3,3-pentafluoropropan-2-yl) acetate?
The canonical SMILES for (1,3-diacetyloxy-1,1,2,3,3-pentafluoropropan-2-yl) acetate is CC(=O)OC(F)(F)C(F)(OC(C)=O)C(F)(F)OC(C)=O.
What is the InChIKey of (1,3-diacetyloxy-1,1,2,3,3-pentafluoropropan-2-yl) acetate?
The InChIKey is SJSSPWJQTOKRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F5O6/c1-4(15)18-7(10,8(11,12)19-5(2)16)9(13,14)20-6(3)17/h1-3H3.
What are the key properties of (1,3-diacetyloxy-1,1,2,3,3-pentafluoropropan-2-yl) acetate?
(1,3-diacetyloxy-1,1,2,3,3-pentafluoropropan-2-yl) acetate has a molecular weight of 308.16 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diacetyloxy-1,1,2,3,3-pentafluoropropan-2-yl) acetate is sourced from PubChem (CID 135386615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).