4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid

C16H20O4 — CID 141049820

IUPAC4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid
SMILESCC1(C(=O)O)C2CC(C3C4C=CC(C4)C32)C1(C)C(=O)O
InChIInChI=1S/C16H20O4/c1-15(13(17)18)9-6-10(16(15,2)14(19)20)12-8-4-3-7(5-8)11(9)12/h3-4,7-12H,5-6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyUYRPCQKBHWGNSH-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.26
Rot. Bonds2

About 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid

4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid (PubChem CID 141049820) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid.

Molecular Properties

Compound Name4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid
PubChem CID141049820
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid
SMILESCC1(C(=O)O)C2CC(C3C4C=CC(C4)C32)C1(C)C(=O)O
InChIInChI=1S/C16H20O4/c1-15(13(17)18)9-6-10(16(15,2)14(19)20)12-8-4-3-7(5-8)11(9)12/h3-4,7-12H,5-6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyUYRPCQKBHWGNSH-UHFFFAOYSA-N
XLogP2.26
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

4,4-difluoro-3-methyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylic acid
CID 71053098
4-propan-2-yltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 139996132
diiodovanadium;9,9,11,11-tetramethyltetracyclo[6.3.1.13,6.02,7]tridec-4-ene
CID 159630672
(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) ethaneperoxoate
CID 139994166
methyl (4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) carbonate
CID 139891341
tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-diene
CID 521932
trimethylsilyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 58879115
hexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadeca-6,13-diene
CID 100957910
(1R,2S,3S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 98532182
(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)-morpholin-4-ylmethanone
CID 171770551
tert-butyl 2-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate
CID 139807438
tricyclo[5.2.1.02,6]deca-4,8-diene-3-carbonyl chloride
CID 23077121

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid?
The IUPAC name of 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid (CID 141049820) is 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid.
What is the SMILES notation for 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid?
The canonical SMILES for 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid is CC1(C(=O)O)C2CC(C3C4C=CC(C4)C32)C1(C)C(=O)O.
What is the InChIKey of 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid?
The InChIKey is UYRPCQKBHWGNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-15(13(17)18)9-6-10(16(15,2)14(19)20)12-8-4-3-7(5-8)11(9)12/h3-4,7-12H,5-6H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid?
4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid has a molecular weight of 276.33 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid is sourced from PubChem (CID 141049820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).