(8,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(trifluoromethyl)prop-2-enoate

C14H15F3O4 — CID 20612656

IUPAC(8,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1C2OC(=O)C3CC1C(C)(C)C32)C(F)(F)F
InChIInChI=1S/C14H15F3O4/c1-5(14(15,16)17)11(18)20-9-7-4-6-8(13(7,2)3)10(9)21-12(6)19/h6-10H,1,4H2,2-3H3
InChIKeyAIQWPWXZWWSTDO-UHFFFAOYSA-N
MW304.26 g/mol
LogP2.23
Rot. Bonds2

About (8,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(trifluoromethyl)prop-2-enoate

(8,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(trifluoromethyl)prop-2-enoate (PubChem CID 20612656) has the molecular formula C14H15F3O4 and a molecular weight of 304.26 g/mol. Its IUPAC name is (8,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name(8,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(trifluoromethyl)prop-2-enoate
PubChem CID20612656
Molecular FormulaC14H15F3O4
Molecular Weight304.26 g/mol
Exact Mass304.09
IUPAC Name(8,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1C2OC(=O)C3CC1C(C)(C)C32)C(F)(F)F
InChIInChI=1S/C14H15F3O4/c1-5(14(15,16)17)11(18)20-9-7-4-6-8(13(7,2)3)10(9)21-12(6)19/h6-10H,1,4H2,2-3H3
InChIKeyAIQWPWXZWWSTDO-UHFFFAOYSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of (8,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(trifluoromethyl)prop-2-enoate (CID 20612656) is (8,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for (8,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for (8,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC1C2OC(=O)C3CC1C(C)(C)C32)C(F)(F)F.
What is the InChIKey of (8,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is AIQWPWXZWWSTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O4/c1-5(14(15,16)17)11(18)20-9-7-4-6-8(13(7,2)3)10(9)21-12(6)19/h6-10H,1,4H2,2-3H3.
What are the key properties of (8,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(trifluoromethyl)prop-2-enoate?
(8,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 304.26 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 20612656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).