(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,3,5-trimethylcyclopentane-1-carboxylate

C18H30O2 — CID 20681897

IUPAC(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,3,5-trimethylcyclopentane-1-carboxylate
SMILESCCC1(OC(=O)C2C(C)CC(C)C2C)CC2CCC1C2
InChIInChI=1S/C18H30O2/c1-5-18(10-14-6-7-15(18)9-14)20-17(19)16-12(3)8-11(2)13(16)4/h11-16H,5-10H2,1-4H3
InChIKeyDKIFEFBKLOVGCY-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.43
Rot. Bonds3

About (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,3,5-trimethylcyclopentane-1-carboxylate

(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,3,5-trimethylcyclopentane-1-carboxylate (PubChem CID 20681897) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,3,5-trimethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Name(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,3,5-trimethylcyclopentane-1-carboxylate
PubChem CID20681897
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,3,5-trimethylcyclopentane-1-carboxylate
SMILESCCC1(OC(=O)C2C(C)CC(C)C2C)CC2CCC1C2
InChIInChI=1S/C18H30O2/c1-5-18(10-14-6-7-15(18)9-14)20-17(19)16-12(3)8-11(2)13(16)4/h11-16H,5-10H2,1-4H3
InChIKeyDKIFEFBKLOVGCY-UHFFFAOYSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.43
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) 2,3,5-trimethylcyclopentane-1-carboxylate?
The IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,3,5-trimethylcyclopentane-1-carboxylate (CID 20681897) is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,3,5-trimethylcyclopentane-1-carboxylate.
What is the SMILES notation for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,3,5-trimethylcyclopentane-1-carboxylate?
The canonical SMILES for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,3,5-trimethylcyclopentane-1-carboxylate is CCC1(OC(=O)C2C(C)CC(C)C2C)CC2CCC1C2.
What is the InChIKey of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,3,5-trimethylcyclopentane-1-carboxylate?
The InChIKey is DKIFEFBKLOVGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-5-18(10-14-6-7-15(18)9-14)20-17(19)16-12(3)8-11(2)13(16)4/h11-16H,5-10H2,1-4H3.
What are the key properties of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,3,5-trimethylcyclopentane-1-carboxylate?
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,3,5-trimethylcyclopentane-1-carboxylate has a molecular weight of 278.44 g/mol, XLogP of 4.43, 3 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) 2,3,5-trimethylcyclopentane-1-carboxylate is sourced from PubChem (CID 20681897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).