[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] prop-2-enoate;2,2,3,4,4,4-hexafluorobutyl prop-2-enoate

C16H18F6O6 — CID 87772147

IUPAC[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] prop-2-enoate;2,2,3,4,4,4-hexafluorobutyl prop-2-enoate
SMILESC=CC(=O)OCC(F)(F)C(F)C(F)(F)F.C=CC(=O)O[C@H]1C(=O)OCC1(C)C
InChIInChI=1S/C9H12O4.C7H6F6O2/c1-4-6(10)13-7-8(11)12-5-9(7,2)3;1-2-4(14)15-3-6(9,10)5(8)7(11,12)13/h4,7H,1,5H2,2-3H3;2,5H,1,3H2/t7-;/m0./s1
InChIKeyQVZAQGPRFRIZSG-FJXQXJEOSA-N
MW420.30 g/mol
LogP2.92
Rot. Bonds6

About [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] prop-2-enoate;2,2,3,4,4,4-hexafluorobutyl prop-2-enoate

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] prop-2-enoate;2,2,3,4,4,4-hexafluorobutyl prop-2-enoate (PubChem CID 87772147) has the molecular formula C16H18F6O6 and a molecular weight of 420.30 g/mol. Its IUPAC name is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] prop-2-enoate;2,2,3,4,4,4-hexafluorobutyl prop-2-enoate.

Molecular Properties

Compound Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] prop-2-enoate;2,2,3,4,4,4-hexafluorobutyl prop-2-enoate
PubChem CID87772147
Molecular FormulaC16H18F6O6
Molecular Weight420.30 g/mol
Exact Mass420.10
IUPAC Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] prop-2-enoate;2,2,3,4,4,4-hexafluorobutyl prop-2-enoate
SMILESC=CC(=O)OCC(F)(F)C(F)C(F)(F)F.C=CC(=O)O[C@H]1C(=O)OCC1(C)C
InChIInChI=1S/C9H12O4.C7H6F6O2/c1-4-6(10)13-7-8(11)12-5-9(7,2)3;1-2-4(14)15-3-6(9,10)5(8)7(11,12)13/h4,7H,1,5H2,2-3H3;2,5H,1,3H2/t7-;/m0./s1
InChIKeyQVZAQGPRFRIZSG-FJXQXJEOSA-N
XLogP2.92
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] prop-2-enoate;2,2,3,4,4,4-hexafluorobutyl prop-2-enoate?
The IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] prop-2-enoate;2,2,3,4,4,4-hexafluorobutyl prop-2-enoate (CID 87772147) is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] prop-2-enoate;2,2,3,4,4,4-hexafluorobutyl prop-2-enoate.
What is the SMILES notation for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] prop-2-enoate;2,2,3,4,4,4-hexafluorobutyl prop-2-enoate?
The canonical SMILES for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] prop-2-enoate;2,2,3,4,4,4-hexafluorobutyl prop-2-enoate is C=CC(=O)OCC(F)(F)C(F)C(F)(F)F.C=CC(=O)O[C@H]1C(=O)OCC1(C)C.
What is the InChIKey of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] prop-2-enoate;2,2,3,4,4,4-hexafluorobutyl prop-2-enoate?
The InChIKey is QVZAQGPRFRIZSG-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H12O4.C7H6F6O2/c1-4-6(10)13-7-8(11)12-5-9(7,2)3;1-2-4(14)15-3-6(9,10)5(8)7(11,12)13/h4,7H,1,5H2,2-3H3;2,5H,1,3H2/t7-;/m0./s1.
What are the key properties of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] prop-2-enoate;2,2,3,4,4,4-hexafluorobutyl prop-2-enoate?
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] prop-2-enoate;2,2,3,4,4,4-hexafluorobutyl prop-2-enoate has a molecular weight of 420.30 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] prop-2-enoate;2,2,3,4,4,4-hexafluorobutyl prop-2-enoate is sourced from PubChem (CID 87772147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).