11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid

C12H14O3 — CID 20686272

IUPAC11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
SMILESO=C(O)C1CC2CC1C1C3C=CC(O3)C21
InChIInChI=1S/C12H14O3/c13-12(14)7-4-5-3-6(7)11-9-2-1-8(15-9)10(5)11/h1-2,5-11H,3-4H2,(H,13,14)
InChIKeyMRJVIRYIDZOVBA-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.30
Rot. Bonds1

About 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid

11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid (PubChem CID 20686272) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid.

Molecular Properties

Compound Name11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
PubChem CID20686272
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
SMILESO=C(O)C1CC2CC1C1C3C=CC(O3)C21
InChIInChI=1S/C12H14O3/c13-12(14)7-4-5-3-6(7)11-9-2-1-8(15-9)10(5)11/h1-2,5-11H,3-4H2,(H,13,14)
InChIKeyMRJVIRYIDZOVBA-UHFFFAOYSA-N
XLogP1.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

11,15-Dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 20686268
11-Oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid
CID 20686270
3-Hydroxypropyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20686273
2-Hydroxyethyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20686274
11,12-Dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 20686278
4-Methyl-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 20686335
Tert-butyl 4-methyl-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20686336
5-[(2-Methylpropan-2-yl)oxycarbonyl]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 20686354
Tert-butyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20686364
5-Methoxycarbonyl-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 20686369
3-(7-Oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylic acid
CID 22618960
3-(6-Ethyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylic acid
CID 70171071

Frequently Asked Questions

What is the IUPAC name of 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The IUPAC name of 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid (CID 20686272) is 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid.
What is the SMILES notation for 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The canonical SMILES for 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid is O=C(O)C1CC2CC1C1C3C=CC(O3)C21.
What is the InChIKey of 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The InChIKey is MRJVIRYIDZOVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c13-12(14)7-4-5-3-6(7)11-9-2-1-8(15-9)10(5)11/h1-2,5-11H,3-4H2,(H,13,14).
What are the key properties of 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid has a molecular weight of 206.24 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid is sourced from PubChem (CID 20686272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).