methyl 3,3,4,4,4-pentafluorobutyl carbonate

C6H7F5O3 — CID 154933839

IUPACmethyl 3,3,4,4,4-pentafluorobutyl carbonate
SMILESCOC(=O)OCCC(F)(F)C(F)(F)F
InChIInChI=1S/C6H7F5O3/c1-13-4(12)14-3-2-5(7,8)6(9,10)11/h2-3H2,1H3
InChIKeyYOWQFPOAKWGTTM-UHFFFAOYSA-N
MW222.11 g/mol
LogP2.36
Rot. Bonds3

About methyl 3,3,4,4,4-pentafluorobutyl carbonate

methyl 3,3,4,4,4-pentafluorobutyl carbonate (PubChem CID 154933839) has the molecular formula C6H7F5O3 and a molecular weight of 222.11 g/mol. Its IUPAC name is methyl 3,3,4,4,4-pentafluorobutyl carbonate.

Molecular Properties

Compound Namemethyl 3,3,4,4,4-pentafluorobutyl carbonate
PubChem CID154933839
Molecular FormulaC6H7F5O3
Molecular Weight222.11 g/mol
Exact Mass222.03
IUPAC Namemethyl 3,3,4,4,4-pentafluorobutyl carbonate
SMILESCOC(=O)OCCC(F)(F)C(F)(F)F
InChIInChI=1S/C6H7F5O3/c1-13-4(12)14-3-2-5(7,8)6(9,10)11/h2-3H2,1H3
InChIKeyYOWQFPOAKWGTTM-UHFFFAOYSA-N
XLogP2.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.11
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,4,4,4-pentafluorobutyl carbonate?
The IUPAC name of methyl 3,3,4,4,4-pentafluorobutyl carbonate (CID 154933839) is methyl 3,3,4,4,4-pentafluorobutyl carbonate.
What is the SMILES notation for methyl 3,3,4,4,4-pentafluorobutyl carbonate?
The canonical SMILES for methyl 3,3,4,4,4-pentafluorobutyl carbonate is COC(=O)OCCC(F)(F)C(F)(F)F.
What is the InChIKey of methyl 3,3,4,4,4-pentafluorobutyl carbonate?
The InChIKey is YOWQFPOAKWGTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F5O3/c1-13-4(12)14-3-2-5(7,8)6(9,10)11/h2-3H2,1H3.
What are the key properties of methyl 3,3,4,4,4-pentafluorobutyl carbonate?
methyl 3,3,4,4,4-pentafluorobutyl carbonate has a molecular weight of 222.11 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,4,4,4-pentafluorobutyl carbonate is sourced from PubChem (CID 154933839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).