(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(1-adamantyl)acetate

C21H32O2 — CID 18429057

IUPAC(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(1-adamantyl)acetate
SMILESCCC1(OC(=O)CC23CC4CC(CC(C4)C2)C3)CC2CCC1C2
InChIInChI=1S/C21H32O2/c1-2-21(12-14-3-4-18(21)8-14)23-19(22)13-20-9-15-5-16(10-20)7-17(6-15)11-20/h14-18H,2-13H2,1H3
InChIKeyQEARLMPEIJYNDL-UHFFFAOYSA-N
MW316.49 g/mol
LogP5.10
Rot. Bonds4

About (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(1-adamantyl)acetate

(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(1-adamantyl)acetate (PubChem CID 18429057) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(1-adamantyl)acetate.

Molecular Properties

Compound Name(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(1-adamantyl)acetate
PubChem CID18429057
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(1-adamantyl)acetate
SMILESCCC1(OC(=O)CC23CC4CC(CC(C4)C2)C3)CC2CCC1C2
InChIInChI=1S/C21H32O2/c1-2-21(12-14-3-4-18(21)8-14)23-19(22)13-20-9-15-5-16(10-20)7-17(6-15)11-20/h14-18H,2-13H2,1H3
InChIKeyQEARLMPEIJYNDL-UHFFFAOYSA-N
XLogP5.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(1-adamantyl)acetate?
The IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(1-adamantyl)acetate (CID 18429057) is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(1-adamantyl)acetate.
What is the SMILES notation for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(1-adamantyl)acetate?
The canonical SMILES for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(1-adamantyl)acetate is CCC1(OC(=O)CC23CC4CC(CC(C4)C2)C3)CC2CCC1C2.
What is the InChIKey of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(1-adamantyl)acetate?
The InChIKey is QEARLMPEIJYNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2/c1-2-21(12-14-3-4-18(21)8-14)23-19(22)13-20-9-15-5-16(10-20)7-17(6-15)11-20/h14-18H,2-13H2,1H3.
What are the key properties of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(1-adamantyl)acetate?
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(1-adamantyl)acetate has a molecular weight of 316.49 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(1-adamantyl)acetate is sourced from PubChem (CID 18429057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).