ethyl 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate

C12H20O4 — CID 540246

IUPACethyl 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate
SMILESCCOC(=O)C1CCC2OC1(C)OC2CC
InChIInChI=1S/C12H20O4/c1-4-9-10-7-6-8(11(13)14-5-2)12(3,15-9)16-10/h8-10H,4-7H2,1-3H3
InChIKeyQBIYCXFSTPGKBI-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.87
Rot. Bonds3

About ethyl 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate

ethyl 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate (PubChem CID 540246) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate.

Molecular Properties

Compound Nameethyl 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate
PubChem CID540246
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate
SMILESCCOC(=O)C1CCC2OC1(C)OC2CC
InChIInChI=1S/C12H20O4/c1-4-9-10-7-6-8(11(13)14-5-2)12(3,15-9)16-10/h8-10H,4-7H2,1-3H3
InChIKeyQBIYCXFSTPGKBI-UHFFFAOYSA-N
XLogP1.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]acetate
CID 11506757
Methyl 3-Oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 14521576
dimethyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]propanedioate
CID 67511086
Dimethyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)propanedioate
CID 67511089
Methyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)acetate
CID 67511443
methyl 2-methyl-2-[(2R,3R,7S,10R)-2,3,10-trimethyl-1,4,6-trioxaspiro[4.5]decan-7-yl]propanoate
CID 13858406
Ethyl 2-(6,8-dioxabicyclo[3.2.1]octan-5-yl)acetate
CID 14101474
methyl (1'S,4'aS,7'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-4'-carboxylate
CID 14467430
[(6R,9R,10S)-6,10-dimethyl-9-[(2S)-3-oxopentan-2-yl]-1,4,8-trioxaspiro[4.5]decan-7-yl] 2,2-dimethylpropanoate
CID 46703151
7-Methoxy-13-methoxymethoxy-9-methyl-5-propyl-4,15-dioxa-bicyclo[9.3.1]pentadecan-3-one
CID 46844368
methyl 2-[(1S,3S,5S)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate
CID 101055956
(2R,5S)-spiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one
CID 101498257

Frequently Asked Questions

What is the IUPAC name of ethyl 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate?
The IUPAC name of ethyl 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate (CID 540246) is ethyl 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate.
What is the SMILES notation for ethyl 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate?
The canonical SMILES for ethyl 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate is CCOC(=O)C1CCC2OC1(C)OC2CC.
What is the InChIKey of ethyl 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate?
The InChIKey is QBIYCXFSTPGKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-9-10-7-6-8(11(13)14-5-2)12(3,15-9)16-10/h8-10H,4-7H2,1-3H3.
What are the key properties of ethyl 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate?
ethyl 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate is sourced from PubChem (CID 540246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).