9-[(2-methylpropan-2-yl)oxymethyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene

C17H26O — CID 139797174

IUPAC9-[(2-methylpropan-2-yl)oxymethyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
SMILESCC(C)(C)OCC1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C17H26O/c1-17(2,3)18-9-13-7-12-8-14(13)16-11-5-4-10(6-11)15(12)16/h4-5,10-16H,6-9H2,1-3H3
InChIKeyPJDVMVJYHAYBDB-UHFFFAOYSA-N
MW246.39 g/mol
LogP3.90
Rot. Bonds2

About 9-[(2-methylpropan-2-yl)oxymethyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene

9-[(2-methylpropan-2-yl)oxymethyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene (PubChem CID 139797174) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is 9-[(2-methylpropan-2-yl)oxymethyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene.

Molecular Properties

Compound Name9-[(2-methylpropan-2-yl)oxymethyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
PubChem CID139797174
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name9-[(2-methylpropan-2-yl)oxymethyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
SMILESCC(C)(C)OCC1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C17H26O/c1-17(2,3)18-9-13-7-12-8-14(13)16-11-5-4-10(6-11)15(12)16/h4-5,10-16H,6-9H2,1-3H3
InChIKeyPJDVMVJYHAYBDB-UHFFFAOYSA-N
XLogP3.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl phosphite
CID 21125075
methyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate
CID 139891347
2,2-bis(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethoxymethyl)butan-1-ol
CID 71218355
ethyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate
CID 139891328
9-(1-butoxyethoxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 139891389
1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-2-one
CID 12061826
11-methyl-12-[(2-methylpropan-2-yl)oxymethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-4-ene
CID 139797204
1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propane-2-sulfonic acid
CID 58445662
methyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
CID 86585297
5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentane-1,1,4-triol
CID 22892156
3-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethoxy)ethoxymethyl]oxolane
CID 23555994
9-(2-cyclohexylethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-(cyclohexylmethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;tetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene;4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl acetate
CID 158001966

Frequently Asked Questions

What is the IUPAC name of 9-[(2-methylpropan-2-yl)oxymethyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The IUPAC name of 9-[(2-methylpropan-2-yl)oxymethyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene (CID 139797174) is 9-[(2-methylpropan-2-yl)oxymethyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene.
What is the SMILES notation for 9-[(2-methylpropan-2-yl)oxymethyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The canonical SMILES for 9-[(2-methylpropan-2-yl)oxymethyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene is CC(C)(C)OCC1CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of 9-[(2-methylpropan-2-yl)oxymethyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The InChIKey is PJDVMVJYHAYBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O/c1-17(2,3)18-9-13-7-12-8-14(13)16-11-5-4-10(6-11)15(12)16/h4-5,10-16H,6-9H2,1-3H3.
What are the key properties of 9-[(2-methylpropan-2-yl)oxymethyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
9-[(2-methylpropan-2-yl)oxymethyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene has a molecular weight of 246.39 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-methylpropan-2-yl)oxymethyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene is sourced from PubChem (CID 139797174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).