(2-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,4-dimethylcyclopentane-1-carboxylate

C20H34O2 — CID 20681891

IUPAC(2-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,4-dimethylcyclopentane-1-carboxylate
SMILESCCC1(OC(=O)C2CC(C)CC2C)CC2CCC1(C)C2(C)C
InChIInChI=1S/C20H34O2/c1-7-20(12-15-8-9-19(20,6)18(15,4)5)22-17(21)16-11-13(2)10-14(16)3/h13-16H,7-12H2,1-6H3
InChIKeyATHMYSHAVZEHNY-UHFFFAOYSA-N
MW306.49 g/mol
LogP5.21
Rot. Bonds3

About (2-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,4-dimethylcyclopentane-1-carboxylate

(2-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,4-dimethylcyclopentane-1-carboxylate (PubChem CID 20681891) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (2-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,4-dimethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Name(2-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,4-dimethylcyclopentane-1-carboxylate
PubChem CID20681891
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(2-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,4-dimethylcyclopentane-1-carboxylate
SMILESCCC1(OC(=O)C2CC(C)CC2C)CC2CCC1(C)C2(C)C
InChIInChI=1S/C20H34O2/c1-7-20(12-15-8-9-19(20,6)18(15,4)5)22-17(21)16-11-13(2)10-14(16)3/h13-16H,7-12H2,1-6H3
InChIKeyATHMYSHAVZEHNY-UHFFFAOYSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,4-dimethylcyclopentane-1-carboxylate?
The IUPAC name of (2-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,4-dimethylcyclopentane-1-carboxylate (CID 20681891) is (2-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,4-dimethylcyclopentane-1-carboxylate.
What is the SMILES notation for (2-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,4-dimethylcyclopentane-1-carboxylate?
The canonical SMILES for (2-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,4-dimethylcyclopentane-1-carboxylate is CCC1(OC(=O)C2CC(C)CC2C)CC2CCC1(C)C2(C)C.
What is the InChIKey of (2-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,4-dimethylcyclopentane-1-carboxylate?
The InChIKey is ATHMYSHAVZEHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2/c1-7-20(12-15-8-9-19(20,6)18(15,4)5)22-17(21)16-11-13(2)10-14(16)3/h13-16H,7-12H2,1-6H3.
What are the key properties of (2-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,4-dimethylcyclopentane-1-carboxylate?
(2-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,4-dimethylcyclopentane-1-carboxylate has a molecular weight of 306.49 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,4-dimethylcyclopentane-1-carboxylate is sourced from PubChem (CID 20681891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).