3-O-(1-ethoxyethyl) 2-O-ethyl bicyclo[2.2.1]heptane-2,3-dicarboxylate

C15H24O5 — CID 58747155

IUPAC3-O-(1-ethoxyethyl) 2-O-ethyl bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOC(=O)C1C2CCC(C2)C1C(=O)OC(C)OCC
InChIInChI=1S/C15H24O5/c1-4-18-9(3)20-15(17)13-11-7-6-10(8-11)12(13)14(16)19-5-2/h9-13H,4-8H2,1-3H3
InChIKeyNDXHMGCSRCXFBN-UHFFFAOYSA-N
MW284.35 g/mol
LogP2.14
Rot. Bonds6

About 3-O-(1-ethoxyethyl) 2-O-ethyl bicyclo[2.2.1]heptane-2,3-dicarboxylate

3-O-(1-ethoxyethyl) 2-O-ethyl bicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 58747155) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is 3-O-(1-ethoxyethyl) 2-O-ethyl bicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(1-ethoxyethyl) 2-O-ethyl bicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID58747155
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name3-O-(1-ethoxyethyl) 2-O-ethyl bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOC(=O)C1C2CCC(C2)C1C(=O)OC(C)OCC
InChIInChI=1S/C15H24O5/c1-4-18-9(3)20-15(17)13-11-7-6-10(8-11)12(13)14(16)19-5-2/h9-13H,4-8H2,1-3H3
InChIKeyNDXHMGCSRCXFBN-UHFFFAOYSA-N
XLogP2.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Ethyl bicyclo(2.2.1)heptane-2-carboxylate
CID 108540
Ethyl bicyclo[2.2.1]hept-2-ylacetate
CID 15312317
Dimethyl bicyclo(2.2.1)heptane-2,3-dicarboxylate
CID 288659
Ethyl 2,5-endomethylenecyclohexanecarboxylate
CID 21118411
Norbornane-2,3-dicarboxylic acid bis-(2-ethyl-hexyl) ester
CID 69185309
3-[6-[2-(Ethoxymethoxy)-2-fluoropropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
CID 21362173
[4-(1-Ethoxyethoxy)-5,5,5-trifluoro-4-(trifluoromethyl)pentyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 58640853
3-O-(2,2-difluoropropyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 161243881
Bicyclo[2.2.1]heptane-1,2-dicarboxylic acid, dimethyl ester
CID 581033
Diethyl 2,3-norbornanediacetate
CID 129679262
ethyl 2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 134979254
7-Dimethoxymethylbicyclo[2.2.1]heptane-1-carboxylic acid, methyl ester
CID 554827

Frequently Asked Questions

What is the IUPAC name of 3-O-(1-ethoxyethyl) 2-O-ethyl bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 3-O-(1-ethoxyethyl) 2-O-ethyl bicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 58747155) is 3-O-(1-ethoxyethyl) 2-O-ethyl bicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 3-O-(1-ethoxyethyl) 2-O-ethyl bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 3-O-(1-ethoxyethyl) 2-O-ethyl bicyclo[2.2.1]heptane-2,3-dicarboxylate is CCOC(=O)C1C2CCC(C2)C1C(=O)OC(C)OCC.
What is the InChIKey of 3-O-(1-ethoxyethyl) 2-O-ethyl bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is NDXHMGCSRCXFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5/c1-4-18-9(3)20-15(17)13-11-7-6-10(8-11)12(13)14(16)19-5-2/h9-13H,4-8H2,1-3H3.
What are the key properties of 3-O-(1-ethoxyethyl) 2-O-ethyl bicyclo[2.2.1]heptane-2,3-dicarboxylate?
3-O-(1-ethoxyethyl) 2-O-ethyl bicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 284.35 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(1-ethoxyethyl) 2-O-ethyl bicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 58747155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).