5-ethoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid

C16H20O4 — CID 141321163

IUPAC5-ethoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
SMILESCCOC(=O)C1C2CC(C1C(=O)O)C1C3C=CC(C3)C21
InChIInChI=1S/C16H20O4/c1-2-20-16(19)14-10-6-9(13(14)15(17)18)11-7-3-4-8(5-7)12(10)11/h3-4,7-14H,2,5-6H2,1H3,(H,17,18)
InChIKeyXGGZHGPAVKBUNR-UHFFFAOYSA-N
MW276.33 g/mol
LogP1.95
Rot. Bonds3

About 5-ethoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid

5-ethoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid (PubChem CID 141321163) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 5-ethoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid.

Molecular Properties

Compound Name5-ethoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
PubChem CID141321163
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name5-ethoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
SMILESCCOC(=O)C1C2CC(C1C(=O)O)C1C3C=CC(C3)C21
InChIInChI=1S/C16H20O4/c1-2-20-16(19)14-10-6-9(13(14)15(17)18)11-7-3-4-8(5-7)12(10)11/h3-4,7-14H,2,5-6H2,1H3,(H,17,18)
InChIKeyXGGZHGPAVKBUNR-UHFFFAOYSA-N
XLogP1.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,3S,4R)-3-ethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 13005433
(1S,6R,7S)-8-ethoxycarbonyltricyclo[4.2.2.02,5]dec-3-ene-7-carboxylic acid
CID 166941552
ethyl (1R,2S,3S,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102174206
ethyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11886809
ethyl (1R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 46835766
ethyl (1R,2R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 86327414
ethyl (2R,3S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 13396162
ethyl (1R)-1,1a,1b,5a,6,6a-hexahydrocyclopropa[a]indene-1-carboxylate
CID 91001047
ethyl (1R,2R,3R,4S)-3-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 130762369
ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001
3-ethoxycarbonyl-6-sulfanylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 138570710
6-ethoxycarbonylbicyclo[3.1.0]hexane-2-carboxylic acid
CID 121455865

Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The IUPAC name of 5-ethoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid (CID 141321163) is 5-ethoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid.
What is the SMILES notation for 5-ethoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The canonical SMILES for 5-ethoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid is CCOC(=O)C1C2CC(C1C(=O)O)C1C3C=CC(C3)C21.
What is the InChIKey of 5-ethoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The InChIKey is XGGZHGPAVKBUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-2-20-16(19)14-10-6-9(13(14)15(17)18)11-7-3-4-8(5-7)12(10)11/h3-4,7-14H,2,5-6H2,1H3,(H,17,18).
What are the key properties of 5-ethoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
5-ethoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid has a molecular weight of 276.33 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid is sourced from PubChem (CID 141321163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).