1-Ethyladamantane

C12H20 — CID 522637

IUPAC1-ethyladamantane
SMILESCCC12CC3CC(C1)CC(C3)C2
InChIInChI=1S/C12H20/c1-2-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,2-8H2,1H3
InChIKeyLXTHCCWEYOKFSR-UHFFFAOYSA-N
MW164.29 g/mol
LogP4.80
Rot. Bonds1

About 1-Ethyladamantane

1-Ethyladamantane (PubChem CID 522637) has the molecular formula C12H20 and a molecular weight of 164.29 g/mol. Its IUPAC name is 1-ethyladamantane.

Molecular Properties

Compound Name1-Ethyladamantane
PubChem CID522637
Molecular FormulaC12H20
Molecular Weight164.29 g/mol
Exact Mass164.16
IUPAC Name1-ethyladamantane
SMILESCCC12CC3CC(C1)CC(C3)C2
InChIInChI=1S/C12H20/c1-2-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,2-8H2,1H3
InChIKeyLXTHCCWEYOKFSR-UHFFFAOYSA-N
XLogP4.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity151

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-Ethyladamantane?
The IUPAC name of 1-Ethyladamantane (CID 522637) is 1-ethyladamantane.
What is the SMILES notation for 1-Ethyladamantane?
The canonical SMILES for 1-Ethyladamantane is CCC12CC3CC(C1)CC(C3)C2.
What is the InChIKey of 1-Ethyladamantane?
The InChIKey is LXTHCCWEYOKFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20/c1-2-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,2-8H2,1H3.
What are the key properties of 1-Ethyladamantane?
1-Ethyladamantane has a molecular weight of 164.29 g/mol, XLogP of 4.80, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Ethyladamantane is sourced from PubChem (CID 522637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).