methyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate

C16H22O2 — CID 86585297

IUPACmethyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
SMILESCOC(=O)CCC1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C16H22O2/c1-18-14(17)5-4-9-6-12-8-13(9)16-11-3-2-10(7-11)15(12)16/h2-3,9-13,15-16H,4-8H2,1H3
InChIKeyBKXSCZOXITYURS-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.03
Rot. Bonds3

About methyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate

methyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate (PubChem CID 86585297) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is methyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
PubChem CID86585297
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Namemethyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
SMILESCOC(=O)CCC1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C16H22O2/c1-18-14(17)5-4-9-6-12-8-13(9)16-11-3-2-10(7-11)15(12)16/h2-3,9-13,15-16H,4-8H2,1H3
InChIKeyBKXSCZOXITYURS-UHFFFAOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.03
H-Bond Donors ≤ 50
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

8-Methyl-8-methoxycarbonyltetracyclo[4.4.0.12,5.17,10]dodec-3-ene
CID 18784409
Bicyclo[2.2.1]hept-2-ene;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 170852070
Methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;tricyclo[5.2.1.02,6]deca-3,8-diene
CID 170852071
Bicyclo[2.2.1]hept-2-ene;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;tricyclo[5.2.1.02,6]deca-3,8-diene
CID 170852072
Norbornene 5-norbornene-2-carboxylic acid methyl ester
CID 69002393
Methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 157081451
4-Methyltetracyclo[6.2.1.13,6,02,7]dodec-9-ene-4-carboxylic acid
CID 20695167
1,2,3,4,4a,5,8,8a-Octahydro-1,4:5,8-dimethanonaphthalene-2-carboxylic acid
CID 23377190
[1,1,1,3,3-Pentafluoro-2-(2-methylpropoxy)propan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 58887029
(2-Ethoxy-1,1,1,3,3-pentafluoropropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 58887030
(1,1,1,3,3,3-Hexafluoro-2-methoxypropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 58887032
(1,1,1,3,3-Pentafluoro-2-methoxypropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 58887050

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate?
The IUPAC name of methyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate (CID 86585297) is methyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate.
What is the SMILES notation for methyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate?
The canonical SMILES for methyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate is COC(=O)CCC1CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of methyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate?
The InChIKey is BKXSCZOXITYURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-18-14(17)5-4-9-6-12-8-13(9)16-11-3-2-10(7-11)15(12)16/h2-3,9-13,15-16H,4-8H2,1H3.
What are the key properties of methyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate?
methyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate has a molecular weight of 246.35 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate is sourced from PubChem (CID 86585297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).