4-(chloromethoxy)-4-ethyladamantan-2-one

C13H19ClO2 — CID 90990315

IUPAC4-(chloromethoxy)-4-ethyladamantan-2-one
SMILESCCC1(OCCl)C2CC3CC(C2)C(=O)C1C3
InChIInChI=1S/C13H19ClO2/c1-2-13(16-7-14)10-4-8-3-9(6-10)12(15)11(13)5-8/h8-11H,2-7H2,1H3
InChIKeyDIRFDVJCXIXHFR-UHFFFAOYSA-N
MW242.75 g/mol
LogP2.98
Rot. Bonds3

About 4-(chloromethoxy)-4-ethyladamantan-2-one

4-(chloromethoxy)-4-ethyladamantan-2-one (PubChem CID 90990315) has the molecular formula C13H19ClO2 and a molecular weight of 242.75 g/mol. Its IUPAC name is 4-(chloromethoxy)-4-ethyladamantan-2-one.

Molecular Properties

Compound Name4-(chloromethoxy)-4-ethyladamantan-2-one
PubChem CID90990315
Molecular FormulaC13H19ClO2
Molecular Weight242.75 g/mol
Exact Mass242.11
IUPAC Name4-(chloromethoxy)-4-ethyladamantan-2-one
SMILESCCC1(OCCl)C2CC3CC(C2)C(=O)C1C3
InChIInChI=1S/C13H19ClO2/c1-2-13(16-7-14)10-4-8-3-9(6-10)12(15)11(13)5-8/h8-11H,2-7H2,1H3
InChIKeyDIRFDVJCXIXHFR-UHFFFAOYSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-(chloromethoxy)-4-ethyladamantan-2-one?
The IUPAC name of 4-(chloromethoxy)-4-ethyladamantan-2-one (CID 90990315) is 4-(chloromethoxy)-4-ethyladamantan-2-one.
What is the SMILES notation for 4-(chloromethoxy)-4-ethyladamantan-2-one?
The canonical SMILES for 4-(chloromethoxy)-4-ethyladamantan-2-one is CCC1(OCCl)C2CC3CC(C2)C(=O)C1C3.
What is the InChIKey of 4-(chloromethoxy)-4-ethyladamantan-2-one?
The InChIKey is DIRFDVJCXIXHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO2/c1-2-13(16-7-14)10-4-8-3-9(6-10)12(15)11(13)5-8/h8-11H,2-7H2,1H3.
What are the key properties of 4-(chloromethoxy)-4-ethyladamantan-2-one?
4-(chloromethoxy)-4-ethyladamantan-2-one has a molecular weight of 242.75 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethoxy)-4-ethyladamantan-2-one is sourced from PubChem (CID 90990315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).