benzyl 2-[2-(2-methylbutan-2-yloxy)-2-oxoethyl]bicyclo[2.1.0]pentane-5-carboxylate

C20H26O4 — CID 167218212

IUPACbenzyl 2-[2-(2-methylbutan-2-yloxy)-2-oxoethyl]bicyclo[2.1.0]pentane-5-carboxylate
SMILESCCC(C)(C)OC(=O)CC1CC2C(C(=O)OCc3ccccc3)C12
InChIInChI=1S/C20H26O4/c1-4-20(2,3)24-16(21)11-14-10-15-17(14)18(15)19(22)23-12-13-8-6-5-7-9-13/h5-9,14-15,17-18H,4,10-12H2,1-3H3
InChIKeyWBFKMXZSEIVFCM-UHFFFAOYSA-N
MW330.42 g/mol
LogP3.73
Rot. Bonds7

About benzyl 2-[2-(2-methylbutan-2-yloxy)-2-oxoethyl]bicyclo[2.1.0]pentane-5-carboxylate

benzyl 2-[2-(2-methylbutan-2-yloxy)-2-oxoethyl]bicyclo[2.1.0]pentane-5-carboxylate (PubChem CID 167218212) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is benzyl 2-[2-(2-methylbutan-2-yloxy)-2-oxoethyl]bicyclo[2.1.0]pentane-5-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[2-(2-methylbutan-2-yloxy)-2-oxoethyl]bicyclo[2.1.0]pentane-5-carboxylate
PubChem CID167218212
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Namebenzyl 2-[2-(2-methylbutan-2-yloxy)-2-oxoethyl]bicyclo[2.1.0]pentane-5-carboxylate
SMILESCCC(C)(C)OC(=O)CC1CC2C(C(=O)OCc3ccccc3)C12
InChIInChI=1S/C20H26O4/c1-4-20(2,3)24-16(21)11-14-10-15-17(14)18(15)19(22)23-12-13-8-6-5-7-9-13/h5-9,14-15,17-18H,4,10-12H2,1-3H3
InChIKeyWBFKMXZSEIVFCM-UHFFFAOYSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-(2-methylbutan-2-yloxy)-2-oxoethyl]bicyclo[2.1.0]pentane-5-carboxylate?
The IUPAC name of benzyl 2-[2-(2-methylbutan-2-yloxy)-2-oxoethyl]bicyclo[2.1.0]pentane-5-carboxylate (CID 167218212) is benzyl 2-[2-(2-methylbutan-2-yloxy)-2-oxoethyl]bicyclo[2.1.0]pentane-5-carboxylate.
What is the SMILES notation for benzyl 2-[2-(2-methylbutan-2-yloxy)-2-oxoethyl]bicyclo[2.1.0]pentane-5-carboxylate?
The canonical SMILES for benzyl 2-[2-(2-methylbutan-2-yloxy)-2-oxoethyl]bicyclo[2.1.0]pentane-5-carboxylate is CCC(C)(C)OC(=O)CC1CC2C(C(=O)OCc3ccccc3)C12.
What is the InChIKey of benzyl 2-[2-(2-methylbutan-2-yloxy)-2-oxoethyl]bicyclo[2.1.0]pentane-5-carboxylate?
The InChIKey is WBFKMXZSEIVFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-4-20(2,3)24-16(21)11-14-10-15-17(14)18(15)19(22)23-12-13-8-6-5-7-9-13/h5-9,14-15,17-18H,4,10-12H2,1-3H3.
What are the key properties of benzyl 2-[2-(2-methylbutan-2-yloxy)-2-oxoethyl]bicyclo[2.1.0]pentane-5-carboxylate?
benzyl 2-[2-(2-methylbutan-2-yloxy)-2-oxoethyl]bicyclo[2.1.0]pentane-5-carboxylate has a molecular weight of 330.42 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-(2-methylbutan-2-yloxy)-2-oxoethyl]bicyclo[2.1.0]pentane-5-carboxylate is sourced from PubChem (CID 167218212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).