3-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethoxy)ethoxymethyl]oxolane

C20H30O3 — CID 23555994

IUPAC3-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethoxy)ethoxymethyl]oxolane
SMILESC1=CC2CC1C1C3CC(COCCOCC4CCOC4)C(C3)C21
InChIInChI=1S/C20H30O3/c1-2-15-7-14(1)19-16-8-17(18(9-16)20(15)19)12-23-6-5-22-11-13-3-4-21-10-13/h1-2,13-20H,3-12H2
InChIKeyAQDOMDVJFKUAMF-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.15
Rot. Bonds7

About 3-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethoxy)ethoxymethyl]oxolane

3-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethoxy)ethoxymethyl]oxolane (PubChem CID 23555994) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 3-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethoxy)ethoxymethyl]oxolane.

Molecular Properties

Compound Name3-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethoxy)ethoxymethyl]oxolane
PubChem CID23555994
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name3-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethoxy)ethoxymethyl]oxolane
SMILESC1=CC2CC1C1C3CC(COCCOCC4CCOC4)C(C3)C21
InChIInChI=1S/C20H30O3/c1-2-15-7-14(1)19-16-8-17(18(9-16)20(15)19)12-23-6-5-22-11-13-3-4-21-10-13/h1-2,13-20H,3-12H2
InChIKeyAQDOMDVJFKUAMF-UHFFFAOYSA-N
XLogP3.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-[(2-methylpropan-2-yl)oxymethyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 139797174
2-[2-(oxolan-3-ylmethoxy)ethyl]-1,3-dioxane
CID 66472549
1,3-dioxolan-4-ylmethyl 2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate
CID 23561067
(1S,2S,3R,6R,7S,8S,9S)-9-chlorotetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 98505466
methyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
CID 86585297
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;9-cyclohexyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl acetate
CID 160579123
N-[2-(oxolan-3-ylmethoxy)ethyl]thiolan-3-amine
CID 115718470
O-(oxolan-3-ylmethyl)hydroxylamine
CID 25137671
N-[2-(oxolan-3-ylmethoxy)ethyl]oxan-3-amine
CID 115718476
2-(oxan-4-ylmethoxy)-N-(oxolan-3-ylmethyl)ethanamine
CID 62582727
2,2-dimethyl-6-(oxolan-3-ylmethoxy)hexan-1-amine
CID 106708670
3-(2-bicyclo[2.2.1]hept-5-enylmethoxy)oxolane
CID 23555976

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethoxy)ethoxymethyl]oxolane?
The IUPAC name of 3-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethoxy)ethoxymethyl]oxolane (CID 23555994) is 3-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethoxy)ethoxymethyl]oxolane.
What is the SMILES notation for 3-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethoxy)ethoxymethyl]oxolane?
The canonical SMILES for 3-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethoxy)ethoxymethyl]oxolane is C1=CC2CC1C1C3CC(COCCOCC4CCOC4)C(C3)C21.
What is the InChIKey of 3-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethoxy)ethoxymethyl]oxolane?
The InChIKey is AQDOMDVJFKUAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-2-15-7-14(1)19-16-8-17(18(9-16)20(15)19)12-23-6-5-22-11-13-3-4-21-10-13/h1-2,13-20H,3-12H2.
What are the key properties of 3-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethoxy)ethoxymethyl]oxolane?
3-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethoxy)ethoxymethyl]oxolane has a molecular weight of 318.46 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethoxy)ethoxymethyl]oxolane is sourced from PubChem (CID 23555994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).