3-methoxytetracyclo[5.3.1.12,6.04,9]dodecane

C13H20O — CID 594734

IUPAC3-methoxytetracyclo[5.3.1.12,6.04,9]dodecane
SMILESCOC1C2CC3CC1C1CC3CC2C1
InChIInChI=1S/C13H20O/c1-14-13-11-5-8-6-12(13)10-3-7(8)2-9(11)4-10/h7-13H,2-6H2,1H3
InChIKeyYYKRWWUGKXBAFJ-UHFFFAOYSA-N
MW192.30 g/mol
LogP2.70
Rot. Bonds1

About 3-methoxytetracyclo[5.3.1.12,6.04,9]dodecane

3-methoxytetracyclo[5.3.1.12,6.04,9]dodecane (PubChem CID 594734) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 3-methoxytetracyclo[5.3.1.12,6.04,9]dodecane.

Molecular Properties

Compound Name3-methoxytetracyclo[5.3.1.12,6.04,9]dodecane
PubChem CID594734
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name3-methoxytetracyclo[5.3.1.12,6.04,9]dodecane
SMILESCOC1C2CC3CC1C1CC3CC2C1
InChIInChI=1S/C13H20O/c1-14-13-11-5-8-6-12(13)10-3-7(8)2-9(11)4-10/h7-13H,2-6H2,1H3
InChIKeyYYKRWWUGKXBAFJ-UHFFFAOYSA-N
XLogP2.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methoxytetracyclo[5.3.1.12,6.04,9]dodecane?
The IUPAC name of 3-methoxytetracyclo[5.3.1.12,6.04,9]dodecane (CID 594734) is 3-methoxytetracyclo[5.3.1.12,6.04,9]dodecane.
What is the SMILES notation for 3-methoxytetracyclo[5.3.1.12,6.04,9]dodecane?
The canonical SMILES for 3-methoxytetracyclo[5.3.1.12,6.04,9]dodecane is COC1C2CC3CC1C1CC3CC2C1.
What is the InChIKey of 3-methoxytetracyclo[5.3.1.12,6.04,9]dodecane?
The InChIKey is YYKRWWUGKXBAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-14-13-11-5-8-6-12(13)10-3-7(8)2-9(11)4-10/h7-13H,2-6H2,1H3.
What are the key properties of 3-methoxytetracyclo[5.3.1.12,6.04,9]dodecane?
3-methoxytetracyclo[5.3.1.12,6.04,9]dodecane has a molecular weight of 192.30 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxytetracyclo[5.3.1.12,6.04,9]dodecane is sourced from PubChem (CID 594734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).