ethyl 2-(2-adamantyl)-3-oxo-3-phenylpropanoate

C21H26O3 — CID 23649476

IUPACethyl 2-(2-adamantyl)-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(C(=O)c1ccccc1)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H26O3/c1-2-24-21(23)19(20(22)15-6-4-3-5-7-15)18-16-9-13-8-14(11-16)12-17(18)10-13/h3-7,13-14,16-19H,2,8-12H2,1H3
InChIKeyPFQAQAIVSYXGGA-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.12
Rot. Bonds5

About ethyl 2-(2-adamantyl)-3-oxo-3-phenylpropanoate

ethyl 2-(2-adamantyl)-3-oxo-3-phenylpropanoate (PubChem CID 23649476) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is ethyl 2-(2-adamantyl)-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-(2-adamantyl)-3-oxo-3-phenylpropanoate
PubChem CID23649476
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Nameethyl 2-(2-adamantyl)-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(C(=O)c1ccccc1)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H26O3/c1-2-24-21(23)19(20(22)15-6-4-3-5-7-15)18-16-9-13-8-14(11-16)12-17(18)10-13/h3-7,13-14,16-19H,2,8-12H2,1H3
InChIKeyPFQAQAIVSYXGGA-UHFFFAOYSA-N
XLogP4.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-(1,3-dithiepan-2-yl)-3-oxo-3-phenylpropanoate
CID 40538521
ethyl 2-(1,3-dithian-2-yl)-3-oxo-3-phenylpropanoate
CID 102093399
ethyl 2-(2,3,3,4,4,5,5-heptadeuteriooxolan-2-yl)-3-oxo-3-phenylpropanoate
CID 102477861
ethyl (2R)-2-fluoro-3-oxo-3-phenylpropanoate
CID 98056042
ethyl 3-chloro-2,4-dioxo-4-phenylbutanoate
CID 12506773
ethyl 2-(cyclopropanecarbonylamino)-3-oxo-3-phenylpropanoate
CID 134397176
ethyl 2,4-dioxo-3,4-diphenylbutanoate
CID 13028771
ethyl 2-(2-adamantyl)-3-ethoxypropanoate
CID 19994438
ethyl 2-benzoylcyclopropane-1-carboxylate
CID 15568394
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418
ethyl 2-methylsulfonyl-3-oxo-3-phenylpropanoate
CID 10707156
ethyl 2-benzoyl-4-oxopentanoate
CID 14689358

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-adamantyl)-3-oxo-3-phenylpropanoate?
The IUPAC name of ethyl 2-(2-adamantyl)-3-oxo-3-phenylpropanoate (CID 23649476) is ethyl 2-(2-adamantyl)-3-oxo-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-(2-adamantyl)-3-oxo-3-phenylpropanoate?
The canonical SMILES for ethyl 2-(2-adamantyl)-3-oxo-3-phenylpropanoate is CCOC(=O)C(C(=O)c1ccccc1)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of ethyl 2-(2-adamantyl)-3-oxo-3-phenylpropanoate?
The InChIKey is PFQAQAIVSYXGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-2-24-21(23)19(20(22)15-6-4-3-5-7-15)18-16-9-13-8-14(11-16)12-17(18)10-13/h3-7,13-14,16-19H,2,8-12H2,1H3.
What are the key properties of ethyl 2-(2-adamantyl)-3-oxo-3-phenylpropanoate?
ethyl 2-(2-adamantyl)-3-oxo-3-phenylpropanoate has a molecular weight of 326.44 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-adamantyl)-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 23649476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).