1-O-butyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate

C12H14F8O4 — CID 91741640

IUPAC1-O-butyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate
SMILESCCCCOC(=O)CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C12H14F8O4/c1-2-3-4-23-7(21)5-8(22)24-6-10(15,16)12(19,20)11(17,18)9(13)14/h9H,2-6H2,1H3
InChIKeyQOOYOAVOVBGFEB-UHFFFAOYSA-N
MW374.22 g/mol
LogP3.43
Rot. Bonds10

About 1-O-butyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate

1-O-butyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate (PubChem CID 91741640) has the molecular formula C12H14F8O4 and a molecular weight of 374.22 g/mol. Its IUPAC name is 1-O-butyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate.

Molecular Properties

Compound Name1-O-butyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate
PubChem CID91741640
Molecular FormulaC12H14F8O4
Molecular Weight374.22 g/mol
Exact Mass374.08
IUPAC Name1-O-butyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate
SMILESCCCCOC(=O)CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C12H14F8O4/c1-2-3-4-23-7(21)5-8(22)24-6-10(15,16)12(19,20)11(17,18)9(13)14/h9H,2-6H2,1H3
InChIKeyQOOYOAVOVBGFEB-UHFFFAOYSA-N
XLogP3.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-butyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate?
The IUPAC name of 1-O-butyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate (CID 91741640) is 1-O-butyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate.
What is the SMILES notation for 1-O-butyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate?
The canonical SMILES for 1-O-butyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate is CCCCOC(=O)CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-O-butyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate?
The InChIKey is QOOYOAVOVBGFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F8O4/c1-2-3-4-23-7(21)5-8(22)24-6-10(15,16)12(19,20)11(17,18)9(13)14/h9H,2-6H2,1H3.
What are the key properties of 1-O-butyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate?
1-O-butyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate has a molecular weight of 374.22 g/mol, XLogP of 3.43, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate is sourced from PubChem (CID 91741640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).