(2-ethyl-2-bicyclo[2.2.1]heptanyl) 1-(2-methoxy-2-oxoethyl)-2,4-dimethylcyclopentane-1-carboxylate

C20H32O4 — CID 20681896

IUPAC(2-ethyl-2-bicyclo[2.2.1]heptanyl) 1-(2-methoxy-2-oxoethyl)-2,4-dimethylcyclopentane-1-carboxylate
SMILESCCC1(OC(=O)C2(CC(=O)OC)CC(C)CC2C)CC2CCC1C2
InChIInChI=1S/C20H32O4/c1-5-20(11-15-6-7-16(20)9-15)24-18(22)19(12-17(21)23-4)10-13(2)8-14(19)3/h13-16H,5-12H2,1-4H3
InChIKeyCBSPDTVERVNSPR-UHFFFAOYSA-N
MW336.47 g/mol
LogP4.11
Rot. Bonds5

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

(2-ethyl-2-bicyclo[2.2.1]heptanyl) 1-(2-methoxy-2-oxoethyl)-2,4-dimethylcyclopentane-1-carboxylate (PubChem CID 20681896) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 1-(2-methoxy-2-oxoethyl)-2,4-dimethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Name(2-ethyl-2-bicyclo[2.2.1]heptanyl) 1-(2-methoxy-2-oxoethyl)-2,4-dimethylcyclopentane-1-carboxylate
PubChem CID20681896
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(2-ethyl-2-bicyclo[2.2.1]heptanyl) 1-(2-methoxy-2-oxoethyl)-2,4-dimethylcyclopentane-1-carboxylate
SMILESCCC1(OC(=O)C2(CC(=O)OC)CC(C)CC2C)CC2CCC1C2
InChIInChI=1S/C20H32O4/c1-5-20(11-15-6-7-16(20)9-15)24-18(22)19(12-17(21)23-4)10-13(2)8-14(19)3/h13-16H,5-12H2,1-4H3
InChIKeyCBSPDTVERVNSPR-UHFFFAOYSA-N
XLogP4.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 1-(2-methoxy-2-oxoethyl)-2,4-dimethylcyclopentane-1-carboxylate?
The IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 1-(2-methoxy-2-oxoethyl)-2,4-dimethylcyclopentane-1-carboxylate (CID 20681896) is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 1-(2-methoxy-2-oxoethyl)-2,4-dimethylcyclopentane-1-carboxylate.
What is the SMILES notation for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 1-(2-methoxy-2-oxoethyl)-2,4-dimethylcyclopentane-1-carboxylate?
The canonical SMILES for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 1-(2-methoxy-2-oxoethyl)-2,4-dimethylcyclopentane-1-carboxylate is CCC1(OC(=O)C2(CC(=O)OC)CC(C)CC2C)CC2CCC1C2.
What is the InChIKey of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 1-(2-methoxy-2-oxoethyl)-2,4-dimethylcyclopentane-1-carboxylate?
The InChIKey is CBSPDTVERVNSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-5-20(11-15-6-7-16(20)9-15)24-18(22)19(12-17(21)23-4)10-13(2)8-14(19)3/h13-16H,5-12H2,1-4H3.
What are the key properties of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 1-(2-methoxy-2-oxoethyl)-2,4-dimethylcyclopentane-1-carboxylate?
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 1-(2-methoxy-2-oxoethyl)-2,4-dimethylcyclopentane-1-carboxylate has a molecular weight of 336.47 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 1-(2-methoxy-2-oxoethyl)-2,4-dimethylcyclopentane-1-carboxylate is sourced from PubChem (CID 20681896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).