2-bromoethyl 2-(3-methyl-1-adamantyl)acetate

C15H23BrO2 — CID 15124082

IUPAC2-bromoethyl 2-(3-methyl-1-adamantyl)acetate
SMILESCC12CC3CC(C1)CC(CC(=O)OCCBr)(C3)C2
InChIInChI=1S/C15H23BrO2/c1-14-5-11-4-12(6-14)8-15(7-11,10-14)9-13(17)18-3-2-16/h11-12H,2-10H2,1H3
InChIKeyHRJDUUJFFODDSL-UHFFFAOYSA-N
MW315.25 g/mol
LogP3.92
Rot. Bonds4

About 2-bromoethyl 2-(3-methyl-1-adamantyl)acetate

2-bromoethyl 2-(3-methyl-1-adamantyl)acetate (PubChem CID 15124082) has the molecular formula C15H23BrO2 and a molecular weight of 315.25 g/mol. Its IUPAC name is 2-bromoethyl 2-(3-methyl-1-adamantyl)acetate.

Molecular Properties

Compound Name2-bromoethyl 2-(3-methyl-1-adamantyl)acetate
PubChem CID15124082
Molecular FormulaC15H23BrO2
Molecular Weight315.25 g/mol
Exact Mass314.09
IUPAC Name2-bromoethyl 2-(3-methyl-1-adamantyl)acetate
SMILESCC12CC3CC(C1)CC(CC(=O)OCCBr)(C3)C2
InChIInChI=1S/C15H23BrO2/c1-14-5-11-4-12(6-14)8-15(7-11,10-14)9-13(17)18-3-2-16/h11-12H,2-10H2,1H3
InChIKeyHRJDUUJFFODDSL-UHFFFAOYSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 53.92
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 2-bromoethyl 2-(3-methyl-1-adamantyl)acetate?
The IUPAC name of 2-bromoethyl 2-(3-methyl-1-adamantyl)acetate (CID 15124082) is 2-bromoethyl 2-(3-methyl-1-adamantyl)acetate.
What is the SMILES notation for 2-bromoethyl 2-(3-methyl-1-adamantyl)acetate?
The canonical SMILES for 2-bromoethyl 2-(3-methyl-1-adamantyl)acetate is CC12CC3CC(C1)CC(CC(=O)OCCBr)(C3)C2.
What is the InChIKey of 2-bromoethyl 2-(3-methyl-1-adamantyl)acetate?
The InChIKey is HRJDUUJFFODDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO2/c1-14-5-11-4-12(6-14)8-15(7-11,10-14)9-13(17)18-3-2-16/h11-12H,2-10H2,1H3.
What are the key properties of 2-bromoethyl 2-(3-methyl-1-adamantyl)acetate?
2-bromoethyl 2-(3-methyl-1-adamantyl)acetate has a molecular weight of 315.25 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl 2-(3-methyl-1-adamantyl)acetate is sourced from PubChem (CID 15124082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).