3-bromo-5-ethyladamantane-1-carboxylic acid

C13H19BrO2 — CID 3756110

IUPAC3-bromo-5-ethyladamantane-1-carboxylic acid
SMILESCCC12CC3CC(Br)(C1)CC(C(=O)O)(C3)C2
InChIInChI=1S/C13H19BrO2/c1-2-11-3-9-4-12(6-11,10(15)16)8-13(14,5-9)7-11/h9H,2-8H2,1H3,(H,15,16)
InChIKeyMJKPKTLCKBPVQX-UHFFFAOYSA-N
MW287.20 g/mol
LogP3.59
Rot. Bonds2

About 3-bromo-5-ethyladamantane-1-carboxylic acid

3-bromo-5-ethyladamantane-1-carboxylic acid (PubChem CID 3756110) has the molecular formula C13H19BrO2 and a molecular weight of 287.20 g/mol. Its IUPAC name is 3-bromo-5-ethyladamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-bromo-5-ethyladamantane-1-carboxylic acid
PubChem CID3756110
Molecular FormulaC13H19BrO2
Molecular Weight287.20 g/mol
Exact Mass286.06
IUPAC Name3-bromo-5-ethyladamantane-1-carboxylic acid
SMILESCCC12CC3CC(Br)(C1)CC(C(=O)O)(C3)C2
InChIInChI=1S/C13H19BrO2/c1-2-11-3-9-4-12(6-11,10(15)16)8-13(14,5-9)7-11/h9H,2-8H2,1H3,(H,15,16)
InChIKeyMJKPKTLCKBPVQX-UHFFFAOYSA-N
XLogP3.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-ethyladamantane-1-carboxylic acid?
The IUPAC name of 3-bromo-5-ethyladamantane-1-carboxylic acid (CID 3756110) is 3-bromo-5-ethyladamantane-1-carboxylic acid.
What is the SMILES notation for 3-bromo-5-ethyladamantane-1-carboxylic acid?
The canonical SMILES for 3-bromo-5-ethyladamantane-1-carboxylic acid is CCC12CC3CC(Br)(C1)CC(C(=O)O)(C3)C2.
What is the InChIKey of 3-bromo-5-ethyladamantane-1-carboxylic acid?
The InChIKey is MJKPKTLCKBPVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO2/c1-2-11-3-9-4-12(6-11,10(15)16)8-13(14,5-9)7-11/h9H,2-8H2,1H3,(H,15,16).
What are the key properties of 3-bromo-5-ethyladamantane-1-carboxylic acid?
3-bromo-5-ethyladamantane-1-carboxylic acid has a molecular weight of 287.20 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-ethyladamantane-1-carboxylic acid is sourced from PubChem (CID 3756110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).