carboxy 4,4-difluorobutyl carbonate

C6H8F2O5 — CID 150737604

IUPACcarboxy 4,4-difluorobutyl carbonate
SMILESO=C(O)OC(=O)OCCCC(F)F
InChIInChI=1S/C6H8F2O5/c7-4(8)2-1-3-12-6(11)13-5(9)10/h4H,1-3H2,(H,9,10)
InChIKeyJTDMUHGHWUEOBV-UHFFFAOYSA-N
MW198.12 g/mol
LogP1.86
Rot. Bonds4

About carboxy 4,4-difluorobutyl carbonate

carboxy 4,4-difluorobutyl carbonate (PubChem CID 150737604) has the molecular formula C6H8F2O5 and a molecular weight of 198.12 g/mol. Its IUPAC name is carboxy 4,4-difluorobutyl carbonate.

Molecular Properties

Compound Namecarboxy 4,4-difluorobutyl carbonate
PubChem CID150737604
Molecular FormulaC6H8F2O5
Molecular Weight198.12 g/mol
Exact Mass198.03
IUPAC Namecarboxy 4,4-difluorobutyl carbonate
SMILESO=C(O)OC(=O)OCCCC(F)F
InChIInChI=1S/C6H8F2O5/c7-4(8)2-1-3-12-6(11)13-5(9)10/h4H,1-3H2,(H,9,10)
InChIKeyJTDMUHGHWUEOBV-UHFFFAOYSA-N
XLogP1.86
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.12
LogP ≤ 51.86
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of carboxy 4,4-difluorobutyl carbonate?
The IUPAC name of carboxy 4,4-difluorobutyl carbonate (CID 150737604) is carboxy 4,4-difluorobutyl carbonate.
What is the SMILES notation for carboxy 4,4-difluorobutyl carbonate?
The canonical SMILES for carboxy 4,4-difluorobutyl carbonate is O=C(O)OC(=O)OCCCC(F)F.
What is the InChIKey of carboxy 4,4-difluorobutyl carbonate?
The InChIKey is JTDMUHGHWUEOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2O5/c7-4(8)2-1-3-12-6(11)13-5(9)10/h4H,1-3H2,(H,9,10).
What are the key properties of carboxy 4,4-difluorobutyl carbonate?
carboxy 4,4-difluorobutyl carbonate has a molecular weight of 198.12 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy 4,4-difluorobutyl carbonate is sourced from PubChem (CID 150737604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).