(2,3,6-trimethylphenyl) 2-(1-adamantyl)acetate

C21H28O2 — CID 7935422

IUPAC(2,3,6-trimethylphenyl) 2-(1-adamantyl)acetate
SMILESCc1ccc(C)c(OC(=O)CC23CC4CC(CC(C4)C2)C3)c1C
InChIInChI=1S/C21H28O2/c1-13-4-5-14(2)20(15(13)3)23-19(22)12-21-9-16-6-17(10-21)8-18(7-16)11-21/h4-5,16-18H,6-12H2,1-3H3
InChIKeyDSWGLBCFGVUVEU-UHFFFAOYSA-N
MW312.45 g/mol
LogP5.12
Rot. Bonds3

About (2,3,6-trimethylphenyl) 2-(1-adamantyl)acetate

(2,3,6-trimethylphenyl) 2-(1-adamantyl)acetate (PubChem CID 7935422) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (2,3,6-trimethylphenyl) 2-(1-adamantyl)acetate.

Molecular Properties

Compound Name(2,3,6-trimethylphenyl) 2-(1-adamantyl)acetate
PubChem CID7935422
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name(2,3,6-trimethylphenyl) 2-(1-adamantyl)acetate
SMILESCc1ccc(C)c(OC(=O)CC23CC4CC(CC(C4)C2)C3)c1C
InChIInChI=1S/C21H28O2/c1-13-4-5-14(2)20(15(13)3)23-19(22)12-21-9-16-6-17(10-21)8-18(7-16)11-21/h4-5,16-18H,6-12H2,1-3H3
InChIKeyDSWGLBCFGVUVEU-UHFFFAOYSA-N
XLogP5.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,6-trimethylphenyl) 2-(1-adamantyl)acetate?
The IUPAC name of (2,3,6-trimethylphenyl) 2-(1-adamantyl)acetate (CID 7935422) is (2,3,6-trimethylphenyl) 2-(1-adamantyl)acetate.
What is the SMILES notation for (2,3,6-trimethylphenyl) 2-(1-adamantyl)acetate?
The canonical SMILES for (2,3,6-trimethylphenyl) 2-(1-adamantyl)acetate is Cc1ccc(C)c(OC(=O)CC23CC4CC(CC(C4)C2)C3)c1C.
What is the InChIKey of (2,3,6-trimethylphenyl) 2-(1-adamantyl)acetate?
The InChIKey is DSWGLBCFGVUVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2/c1-13-4-5-14(2)20(15(13)3)23-19(22)12-21-9-16-6-17(10-21)8-18(7-16)11-21/h4-5,16-18H,6-12H2,1-3H3.
What are the key properties of (2,3,6-trimethylphenyl) 2-(1-adamantyl)acetate?
(2,3,6-trimethylphenyl) 2-(1-adamantyl)acetate has a molecular weight of 312.45 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trimethylphenyl) 2-(1-adamantyl)acetate is sourced from PubChem (CID 7935422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).