[2-(1-adamantyl)-2-oxoethyl] 3,4-dimethylbenzoate

C21H26O3 — CID 7793884

IUPAC[2-(1-adamantyl)-2-oxoethyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)cc1C
InChIInChI=1S/C21H26O3/c1-13-3-4-18(5-14(13)2)20(23)24-12-19(22)21-9-15-6-16(10-21)8-17(7-15)11-21/h3-5,15-17H,6-12H2,1-2H3
InChIKeyKKDBXJWSJKWMPB-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.25
Rot. Bonds4

About [2-(1-adamantyl)-2-oxoethyl] 3,4-dimethylbenzoate

[2-(1-adamantyl)-2-oxoethyl] 3,4-dimethylbenzoate (PubChem CID 7793884) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] 3,4-dimethylbenzoate.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl] 3,4-dimethylbenzoate
PubChem CID7793884
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name[2-(1-adamantyl)-2-oxoethyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)cc1C
InChIInChI=1S/C21H26O3/c1-13-3-4-18(5-14(13)2)20(23)24-12-19(22)21-9-15-6-16(10-21)8-17(7-15)11-21/h3-5,15-17H,6-12H2,1-2H3
InChIKeyKKDBXJWSJKWMPB-UHFFFAOYSA-N
XLogP4.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(1-adamantyl)-2-oxoethyl] 4-aminobenzoate
CID 122386765
[2-(1-adamantyl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7764773
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7794015
[2-(1-adamantyl)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate
CID 25040903
[2-(1-adamantyl)-2-oxoethyl] 4-(methylsulfanylmethyl)benzoate
CID 7752751
methyl 4-[2-(1-adamantyl)-2-oxoethoxy]-3-methoxybenzoate
CID 35964734
[2-(1-adamantyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836687
[2-(1-adamantyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 27702712
[2-(1-adamantyl)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7765096
[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 4218406
[2-(1-adamantyl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3963713
[2-(1-adamantyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 4651860

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 3,4-dimethylbenzoate?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 3,4-dimethylbenzoate (CID 7793884) is [2-(1-adamantyl)-2-oxoethyl] 3,4-dimethylbenzoate.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] 3,4-dimethylbenzoate?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] 3,4-dimethylbenzoate is Cc1ccc(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)cc1C.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] 3,4-dimethylbenzoate?
The InChIKey is KKDBXJWSJKWMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-13-3-4-18(5-14(13)2)20(23)24-12-19(22)21-9-15-6-16(10-21)8-17(7-15)11-21/h3-5,15-17H,6-12H2,1-2H3.
What are the key properties of [2-(1-adamantyl)-2-oxoethyl] 3,4-dimethylbenzoate?
[2-(1-adamantyl)-2-oxoethyl] 3,4-dimethylbenzoate has a molecular weight of 326.44 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-2-oxoethyl] 3,4-dimethylbenzoate is sourced from PubChem (CID 7793884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).