ethyl 4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate

C13H20O4 — CID 20525052

IUPACethyl 4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCCOC(=O)C1CC2CC1C1OC(C)(C)OC21
InChIInChI=1S/C13H20O4/c1-4-15-12(14)9-6-7-5-8(9)11-10(7)16-13(2,3)17-11/h7-11H,4-6H2,1-3H3
InChIKeyZDDAAFSRLAULIC-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.73
Rot. Bonds2

About ethyl 4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate

ethyl 4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate (PubChem CID 20525052) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl 4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate.

Molecular Properties

Compound Nameethyl 4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate
PubChem CID20525052
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nameethyl 4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCCOC(=O)C1CC2CC1C1OC(C)(C)OC21
InChIInChI=1S/C13H20O4/c1-4-15-12(14)9-6-7-5-8(9)11-10(7)16-13(2,3)17-11/h7-11H,4-6H2,1-3H3
InChIKeyZDDAAFSRLAULIC-UHFFFAOYSA-N
XLogP1.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate with MolForge

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Related Compounds

ethyl (1R,2S,6S,7S,9R)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-9-carboxylate
CID 125041660
methyl 3-[(1R,2S,6R,7R,8R)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]propanoate
CID 11128866
ethyl tricyclo[4.2.2.02,5]decane-7-carboxylate
CID 162434587
ethyl (1S,6S,7R)-tricyclo[4.2.2.02,5]decane-7-carboxylate
CID 166941479
ethyl (3aR,4R,6S,7R,7aS)-7-acetamido-2,2,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylate
CID 70808967
butyl (1R,2R,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 98156367
cis-ethyl (1S,2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate
CID 99866892
ethyl 2-aminocyclopropane-1-carboxylate
CID 53488445
ethyl 2-[(3aR,4R,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
CID 14258042
trans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 12547530
ethyl 2-acetylcyclopropane-1-carboxylate
CID 12537328
ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetracyclo[6.2.1.13,6.02,7]dodecane
CID 91325864

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate?
The IUPAC name of ethyl 4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate (CID 20525052) is ethyl 4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate.
What is the SMILES notation for ethyl 4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate?
The canonical SMILES for ethyl 4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate is CCOC(=O)C1CC2CC1C1OC(C)(C)OC21.
What is the InChIKey of ethyl 4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate?
The InChIKey is ZDDAAFSRLAULIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-4-15-12(14)9-6-7-5-8(9)11-10(7)16-13(2,3)17-11/h7-11H,4-6H2,1-3H3.
What are the key properties of ethyl 4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate?
ethyl 4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate is sourced from PubChem (CID 20525052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).