(2-ethyl-1-adamantyl) 3-bromopropanoate

C15H23BrO2 — CID 91216266

IUPAC(2-ethyl-1-adamantyl) 3-bromopropanoate
SMILESCCC1C2CC3CC(C2)CC1(OC(=O)CCBr)C3
InChIInChI=1S/C15H23BrO2/c1-2-13-12-6-10-5-11(7-12)9-15(13,8-10)18-14(17)3-4-16/h10-13H,2-9H2,1H3
InChIKeyAORUGMFMIKQXBF-UHFFFAOYSA-N
MW315.25 g/mol
LogP3.92
Rot. Bonds4

About (2-ethyl-1-adamantyl) 3-bromopropanoate

(2-ethyl-1-adamantyl) 3-bromopropanoate (PubChem CID 91216266) has the molecular formula C15H23BrO2 and a molecular weight of 315.25 g/mol. Its IUPAC name is (2-ethyl-1-adamantyl) 3-bromopropanoate.

Molecular Properties

Compound Name(2-ethyl-1-adamantyl) 3-bromopropanoate
PubChem CID91216266
Molecular FormulaC15H23BrO2
Molecular Weight315.25 g/mol
Exact Mass314.09
IUPAC Name(2-ethyl-1-adamantyl) 3-bromopropanoate
SMILESCCC1C2CC3CC(C2)CC1(OC(=O)CCBr)C3
InChIInChI=1S/C15H23BrO2/c1-2-13-12-6-10-5-11(7-12)9-15(13,8-10)18-14(17)3-4-16/h10-13H,2-9H2,1H3
InChIKeyAORUGMFMIKQXBF-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-ethyl-1-adamantyl) 3-bromopropanoate?
The IUPAC name of (2-ethyl-1-adamantyl) 3-bromopropanoate (CID 91216266) is (2-ethyl-1-adamantyl) 3-bromopropanoate.
What is the SMILES notation for (2-ethyl-1-adamantyl) 3-bromopropanoate?
The canonical SMILES for (2-ethyl-1-adamantyl) 3-bromopropanoate is CCC1C2CC3CC(C2)CC1(OC(=O)CCBr)C3.
What is the InChIKey of (2-ethyl-1-adamantyl) 3-bromopropanoate?
The InChIKey is AORUGMFMIKQXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO2/c1-2-13-12-6-10-5-11(7-12)9-15(13,8-10)18-14(17)3-4-16/h10-13H,2-9H2,1H3.
What are the key properties of (2-ethyl-1-adamantyl) 3-bromopropanoate?
(2-ethyl-1-adamantyl) 3-bromopropanoate 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-ethyl-1-adamantyl) 3-bromopropanoate is sourced from PubChem (CID 91216266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).