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

C21H26O3 — CID 7765096

IUPAC[2-(1-adamantyl)-2-oxoethyl] 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)c1C
InChIInChI=1S/C21H26O3/c1-13-4-3-5-18(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
InChIKeyDKKMWVVAQZXBSV-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.25
Rot. Bonds4

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

[2-(1-adamantyl)-2-oxoethyl] 2,3-dimethylbenzoate (PubChem CID 7765096) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] 2,3-dimethylbenzoate.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl] 2,3-dimethylbenzoate
PubChem CID7765096
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name[2-(1-adamantyl)-2-oxoethyl] 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)c1C
InChIInChI=1S/C21H26O3/c1-13-4-3-5-18(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
InChIKeyDKKMWVVAQZXBSV-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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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 2,3-dimethylbenzoate?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 2,3-dimethylbenzoate (CID 7765096) is [2-(1-adamantyl)-2-oxoethyl] 2,3-dimethylbenzoate.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] 2,3-dimethylbenzoate?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] 2,3-dimethylbenzoate is Cc1cccc(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)c1C.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] 2,3-dimethylbenzoate?
The InChIKey is DKKMWVVAQZXBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-13-4-3-5-18(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] 2,3-dimethylbenzoate?
[2-(1-adamantyl)-2-oxoethyl] 2,3-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] 2,3-dimethylbenzoate is sourced from PubChem (CID 7765096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).