(1,1,1-trifluoro-4-methylpentan-2-yl) 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C15H21F3O4 — CID 58766567

IUPAC(1,1,1-trifluoro-4-methylpentan-2-yl) 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC(C)CC(OC(=O)C12CCC(C(=O)O1)C2(C)C)C(F)(F)F
InChIInChI=1S/C15H21F3O4/c1-8(2)7-10(15(16,17)18)21-12(20)14-6-5-9(11(19)22-14)13(14,3)4/h8-10H,5-7H2,1-4H3
InChIKeyMUASBPOLGKSDDQ-UHFFFAOYSA-N
MW322.32 g/mol
LogP3.24
Rot. Bonds4

About (1,1,1-trifluoro-4-methylpentan-2-yl) 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

(1,1,1-trifluoro-4-methylpentan-2-yl) 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 58766567) has the molecular formula C15H21F3O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is (1,1,1-trifluoro-4-methylpentan-2-yl) 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name(1,1,1-trifluoro-4-methylpentan-2-yl) 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID58766567
Molecular FormulaC15H21F3O4
Molecular Weight322.32 g/mol
Exact Mass322.14
IUPAC Name(1,1,1-trifluoro-4-methylpentan-2-yl) 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC(C)CC(OC(=O)C12CCC(C(=O)O1)C2(C)C)C(F)(F)F
InChIInChI=1S/C15H21F3O4/c1-8(2)7-10(15(16,17)18)21-12(20)14-6-5-9(11(19)22-14)13(14,3)4/h8-10H,5-7H2,1-4H3
InChIKeyMUASBPOLGKSDDQ-UHFFFAOYSA-N
XLogP3.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-4-methylpentan-2-yl) 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of (1,1,1-trifluoro-4-methylpentan-2-yl) 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 58766567) is (1,1,1-trifluoro-4-methylpentan-2-yl) 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for (1,1,1-trifluoro-4-methylpentan-2-yl) 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for (1,1,1-trifluoro-4-methylpentan-2-yl) 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CC(C)CC(OC(=O)C12CCC(C(=O)O1)C2(C)C)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-4-methylpentan-2-yl) 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is MUASBPOLGKSDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3O4/c1-8(2)7-10(15(16,17)18)21-12(20)14-6-5-9(11(19)22-14)13(14,3)4/h8-10H,5-7H2,1-4H3.
What are the key properties of (1,1,1-trifluoro-4-methylpentan-2-yl) 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
(1,1,1-trifluoro-4-methylpentan-2-yl) 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 322.32 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-4-methylpentan-2-yl) 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 58766567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).