1-propoxyadamantane

C13H22O — CID 12504767

IUPAC1-propoxyadamantane
SMILESCCCOC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H22O/c1-2-3-14-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12H,2-9H2,1H3
InChIKeyCLQFVIUGXYAHAX-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.38
Rot. Bonds3

About 1-propoxyadamantane

1-propoxyadamantane (PubChem CID 12504767) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 1-propoxyadamantane.

Molecular Properties

Compound Name1-propoxyadamantane
PubChem CID12504767
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name1-propoxyadamantane
SMILESCCCOC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H22O/c1-2-3-14-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12H,2-9H2,1H3
InChIKeyCLQFVIUGXYAHAX-UHFFFAOYSA-N
XLogP3.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-propoxyadamantane?
The IUPAC name of 1-propoxyadamantane (CID 12504767) is 1-propoxyadamantane.
What is the SMILES notation for 1-propoxyadamantane?
The canonical SMILES for 1-propoxyadamantane is CCCOC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-propoxyadamantane?
The InChIKey is CLQFVIUGXYAHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-2-3-14-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12H,2-9H2,1H3.
What are the key properties of 1-propoxyadamantane?
1-propoxyadamantane has a molecular weight of 194.32 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propoxyadamantane is sourced from PubChem (CID 12504767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).