1,3-dimethoxyadamantane

C12H20O2 — CID 19609737

IUPAC1,3-dimethoxyadamantane
SMILESCOC12CC3CC(C1)CC(OC)(C3)C2
InChIInChI=1S/C12H20O2/c1-13-11-4-9-3-10(5-11)7-12(6-9,8-11)14-2/h9-10H,3-8H2,1-2H3
InChIKeyXXJVCPIZRFJGKJ-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.37
Rot. Bonds2

About 1,3-dimethoxyadamantane

1,3-dimethoxyadamantane (PubChem CID 19609737) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1,3-dimethoxyadamantane.

Molecular Properties

Compound Name1,3-dimethoxyadamantane
PubChem CID19609737
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1,3-dimethoxyadamantane
SMILESCOC12CC3CC(C1)CC(OC)(C3)C2
InChIInChI=1S/C12H20O2/c1-13-11-4-9-3-10(5-11)7-12(6-9,8-11)14-2/h9-10H,3-8H2,1-2H3
InChIKeyXXJVCPIZRFJGKJ-UHFFFAOYSA-N
XLogP2.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxyadamantane?
The IUPAC name of 1,3-dimethoxyadamantane (CID 19609737) is 1,3-dimethoxyadamantane.
What is the SMILES notation for 1,3-dimethoxyadamantane?
The canonical SMILES for 1,3-dimethoxyadamantane is COC12CC3CC(C1)CC(OC)(C3)C2.
What is the InChIKey of 1,3-dimethoxyadamantane?
The InChIKey is XXJVCPIZRFJGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-13-11-4-9-3-10(5-11)7-12(6-9,8-11)14-2/h9-10H,3-8H2,1-2H3.
What are the key properties of 1,3-dimethoxyadamantane?
1,3-dimethoxyadamantane has a molecular weight of 196.29 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxyadamantane is sourced from PubChem (CID 19609737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).