1-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]adamantane

C22H34O — CID 71135606

IUPAC1-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]adamantane
SMILESCC(OC1CC2CC1C1CCCC21)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H34O/c1-13(22-10-14-5-15(11-22)7-16(6-14)12-22)23-21-9-17-8-20(21)19-4-2-3-18(17)19/h13-21H,2-12H2,1H3
InChIKeyHTOTUMCHEGUBCZ-UHFFFAOYSA-N
MW314.51 g/mol
LogP5.43
Rot. Bonds3

About 1-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]adamantane

1-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]adamantane (PubChem CID 71135606) has the molecular formula C22H34O and a molecular weight of 314.51 g/mol. Its IUPAC name is 1-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]adamantane.

Molecular Properties

Compound Name1-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]adamantane
PubChem CID71135606
Molecular FormulaC22H34O
Molecular Weight314.51 g/mol
Exact Mass314.26
IUPAC Name1-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]adamantane
SMILESCC(OC1CC2CC1C1CCCC21)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H34O/c1-13(22-10-14-5-15(11-22)7-16(6-14)12-22)23-21-9-17-8-20(21)19-4-2-3-18(17)19/h13-21H,2-12H2,1H3
InChIKeyHTOTUMCHEGUBCZ-UHFFFAOYSA-N
XLogP5.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.51
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]adamantane?
The IUPAC name of 1-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]adamantane (CID 71135606) is 1-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]adamantane.
What is the SMILES notation for 1-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]adamantane?
The canonical SMILES for 1-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]adamantane is CC(OC1CC2CC1C1CCCC21)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]adamantane?
The InChIKey is HTOTUMCHEGUBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O/c1-13(22-10-14-5-15(11-22)7-16(6-14)12-22)23-21-9-17-8-20(21)19-4-2-3-18(17)19/h13-21H,2-12H2,1H3.
What are the key properties of 1-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]adamantane?
1-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]adamantane has a molecular weight of 314.51 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]adamantane is sourced from PubChem (CID 71135606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).