ethyl 2-(6-fluoro-2,2-dimethyl-4H-cyclohepta[d][1,3]dioxin-4-yl)acetate

C15H17FO4 — CID 134289396

IUPACethyl 2-(6-fluoro-2,2-dimethyl-4H-cyclohepta[d][1,3]dioxin-4-yl)acetate
SMILESCCOC(=O)CC1OC(C)(C)OC2=C1C=C(F)C=C=C2
InChIInChI=1S/C15H17FO4/c1-4-18-14(17)9-13-11-8-10(16)6-5-7-12(11)19-15(2,3)20-13/h6-8,13H,4,9H2,1-3H3
InChIKeyBWDHYTXYKUNVNK-UHFFFAOYSA-N
MW280.30 g/mol
LogP2.92
Rot. Bonds3

About ethyl 2-(6-fluoro-2,2-dimethyl-4H-cyclohepta[d][1,3]dioxin-4-yl)acetate

ethyl 2-(6-fluoro-2,2-dimethyl-4H-cyclohepta[d][1,3]dioxin-4-yl)acetate (PubChem CID 134289396) has the molecular formula C15H17FO4 and a molecular weight of 280.30 g/mol. Its IUPAC name is ethyl 2-(6-fluoro-2,2-dimethyl-4H-cyclohepta[d][1,3]dioxin-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-fluoro-2,2-dimethyl-4H-cyclohepta[d][1,3]dioxin-4-yl)acetate
PubChem CID134289396
Molecular FormulaC15H17FO4
Molecular Weight280.30 g/mol
Exact Mass280.11
IUPAC Nameethyl 2-(6-fluoro-2,2-dimethyl-4H-cyclohepta[d][1,3]dioxin-4-yl)acetate
SMILESCCOC(=O)CC1OC(C)(C)OC2=C1C=C(F)C=C=C2
InChIInChI=1S/C15H17FO4/c1-4-18-14(17)9-13-11-8-10(16)6-5-7-12(11)19-15(2,3)20-13/h6-8,13H,4,9H2,1-3H3
InChIKeyBWDHYTXYKUNVNK-UHFFFAOYSA-N
XLogP2.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-fluoro-2,2-dimethyl-4H-cyclohepta[d][1,3]dioxin-4-yl)acetate?
The IUPAC name of ethyl 2-(6-fluoro-2,2-dimethyl-4H-cyclohepta[d][1,3]dioxin-4-yl)acetate (CID 134289396) is ethyl 2-(6-fluoro-2,2-dimethyl-4H-cyclohepta[d][1,3]dioxin-4-yl)acetate.
What is the SMILES notation for ethyl 2-(6-fluoro-2,2-dimethyl-4H-cyclohepta[d][1,3]dioxin-4-yl)acetate?
The canonical SMILES for ethyl 2-(6-fluoro-2,2-dimethyl-4H-cyclohepta[d][1,3]dioxin-4-yl)acetate is CCOC(=O)CC1OC(C)(C)OC2=C1C=C(F)C=C=C2.
What is the InChIKey of ethyl 2-(6-fluoro-2,2-dimethyl-4H-cyclohepta[d][1,3]dioxin-4-yl)acetate?
The InChIKey is BWDHYTXYKUNVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO4/c1-4-18-14(17)9-13-11-8-10(16)6-5-7-12(11)19-15(2,3)20-13/h6-8,13H,4,9H2,1-3H3.
What are the key properties of ethyl 2-(6-fluoro-2,2-dimethyl-4H-cyclohepta[d][1,3]dioxin-4-yl)acetate?
ethyl 2-(6-fluoro-2,2-dimethyl-4H-cyclohepta[d][1,3]dioxin-4-yl)acetate has a molecular weight of 280.30 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-fluoro-2,2-dimethyl-4H-cyclohepta[d][1,3]dioxin-4-yl)acetate is sourced from PubChem (CID 134289396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).