methyl 2,2,3,3,4,4-hexafluoro-4-(1,1,1,2-tetrafluoro-3-methoxy-3-oxopropan-2-yl)oxybutanoate

C9H6F10O5 — CID 2850313

IUPACmethyl 2,2,3,3,4,4-hexafluoro-4-(1,1,1,2-tetrafluoro-3-methoxy-3-oxopropan-2-yl)oxybutanoate
SMILESCOC(=O)C(F)(F)C(F)(F)C(F)(F)OC(F)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C9H6F10O5/c1-22-3(20)5(10,11)7(13,14)9(18,19)24-6(12,4(21)23-2)8(15,16)17/h1-2H3
InChIKeySACRJWFSJJWREG-UHFFFAOYSA-N
MW384.12 g/mol
LogP2.44
Rot. Bonds6

About methyl 2,2,3,3,4,4-hexafluoro-4-(1,1,1,2-tetrafluoro-3-methoxy-3-oxopropan-2-yl)oxybutanoate

methyl 2,2,3,3,4,4-hexafluoro-4-(1,1,1,2-tetrafluoro-3-methoxy-3-oxopropan-2-yl)oxybutanoate (PubChem CID 2850313) has the molecular formula C9H6F10O5 and a molecular weight of 384.12 g/mol. Its IUPAC name is methyl 2,2,3,3,4,4-hexafluoro-4-(1,1,1,2-tetrafluoro-3-methoxy-3-oxopropan-2-yl)oxybutanoate.

Molecular Properties

Compound Namemethyl 2,2,3,3,4,4-hexafluoro-4-(1,1,1,2-tetrafluoro-3-methoxy-3-oxopropan-2-yl)oxybutanoate
PubChem CID2850313
Molecular FormulaC9H6F10O5
Molecular Weight384.12 g/mol
Exact Mass384.01
IUPAC Namemethyl 2,2,3,3,4,4-hexafluoro-4-(1,1,1,2-tetrafluoro-3-methoxy-3-oxopropan-2-yl)oxybutanoate
SMILESCOC(=O)C(F)(F)C(F)(F)C(F)(F)OC(F)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C9H6F10O5/c1-22-3(20)5(10,11)7(13,14)9(18,19)24-6(12,4(21)23-2)8(15,16)17/h1-2H3
InChIKeySACRJWFSJJWREG-UHFFFAOYSA-N
XLogP2.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.12
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2,2,3,3,4,4-hexafluoro-4-(1,1,1,2-tetrafluoro-3-methoxy-3-oxopropan-2-yl)oxybutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2,3,3,4,4-hexafluoro-4-(1,1,1,2-tetrafluoro-3-methoxy-3-oxopropan-2-yl)oxybutanoate?
The IUPAC name of methyl 2,2,3,3,4,4-hexafluoro-4-(1,1,1,2-tetrafluoro-3-methoxy-3-oxopropan-2-yl)oxybutanoate (CID 2850313) is methyl 2,2,3,3,4,4-hexafluoro-4-(1,1,1,2-tetrafluoro-3-methoxy-3-oxopropan-2-yl)oxybutanoate.
What is the SMILES notation for methyl 2,2,3,3,4,4-hexafluoro-4-(1,1,1,2-tetrafluoro-3-methoxy-3-oxopropan-2-yl)oxybutanoate?
The canonical SMILES for methyl 2,2,3,3,4,4-hexafluoro-4-(1,1,1,2-tetrafluoro-3-methoxy-3-oxopropan-2-yl)oxybutanoate is COC(=O)C(F)(F)C(F)(F)C(F)(F)OC(F)(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 2,2,3,3,4,4-hexafluoro-4-(1,1,1,2-tetrafluoro-3-methoxy-3-oxopropan-2-yl)oxybutanoate?
The InChIKey is SACRJWFSJJWREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F10O5/c1-22-3(20)5(10,11)7(13,14)9(18,19)24-6(12,4(21)23-2)8(15,16)17/h1-2H3.
What are the key properties of methyl 2,2,3,3,4,4-hexafluoro-4-(1,1,1,2-tetrafluoro-3-methoxy-3-oxopropan-2-yl)oxybutanoate?
methyl 2,2,3,3,4,4-hexafluoro-4-(1,1,1,2-tetrafluoro-3-methoxy-3-oxopropan-2-yl)oxybutanoate has a molecular weight of 384.12 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,3,3,4,4-hexafluoro-4-(1,1,1,2-tetrafluoro-3-methoxy-3-oxopropan-2-yl)oxybutanoate is sourced from PubChem (CID 2850313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).