3-ethyladamantane-1-carboxylic acid

C13H20O2 — CID 2736354

IUPAC3-ethyladamantane-1-carboxylic acid
SMILESCCC12CC3CC(C1)CC(C(=O)O)(C3)C2
InChIInChI=1S/C13H20O2/c1-2-12-4-9-3-10(5-12)7-13(6-9,8-12)11(14)15/h9-10H,2-8H2,1H3,(H,14,15)
InChIKeyZJBLNYRNJSFPQO-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.07
Rot. Bonds2

About 3-ethyladamantane-1-carboxylic acid

3-ethyladamantane-1-carboxylic acid (PubChem CID 2736354) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-ethyladamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethyladamantane-1-carboxylic acid
PubChem CID2736354
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name3-ethyladamantane-1-carboxylic acid
SMILESCCC12CC3CC(C1)CC(C(=O)O)(C3)C2
InChIInChI=1S/C13H20O2/c1-2-12-4-9-3-10(5-12)7-13(6-9,8-12)11(14)15/h9-10H,2-8H2,1H3,(H,14,15)
InChIKeyZJBLNYRNJSFPQO-UHFFFAOYSA-N
XLogP3.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-ethyladamantane-1-carboxylic acid?
The IUPAC name of 3-ethyladamantane-1-carboxylic acid (CID 2736354) is 3-ethyladamantane-1-carboxylic acid.
What is the SMILES notation for 3-ethyladamantane-1-carboxylic acid?
The canonical SMILES for 3-ethyladamantane-1-carboxylic acid is CCC12CC3CC(C1)CC(C(=O)O)(C3)C2.
What is the InChIKey of 3-ethyladamantane-1-carboxylic acid?
The InChIKey is ZJBLNYRNJSFPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-2-12-4-9-3-10(5-12)7-13(6-9,8-12)11(14)15/h9-10H,2-8H2,1H3,(H,14,15).
What are the key properties of 3-ethyladamantane-1-carboxylic acid?
3-ethyladamantane-1-carboxylic acid has a molecular weight of 208.30 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyladamantane-1-carboxylic acid is sourced from PubChem (CID 2736354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).