methyl 2-[2-(2-methoxy-2-oxoethyl)-4,4-dimethylcyclopentyl]acetate

C13H22O4 — CID 134963878

IUPACmethyl 2-[2-(2-methoxy-2-oxoethyl)-4,4-dimethylcyclopentyl]acetate
SMILESCOC(=O)CC1CC(C)(C)CC1CC(=O)OC
InChIInChI=1S/C13H22O4/c1-13(2)7-9(5-11(14)16-3)10(8-13)6-12(15)17-4/h9-10H,5-8H2,1-4H3
InChIKeyVABMJIPVEQESAO-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.16
Rot. Bonds4

About methyl 2-[2-(2-methoxy-2-oxoethyl)-4,4-dimethylcyclopentyl]acetate

methyl 2-[2-(2-methoxy-2-oxoethyl)-4,4-dimethylcyclopentyl]acetate (PubChem CID 134963878) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is methyl 2-[2-(2-methoxy-2-oxoethyl)-4,4-dimethylcyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2-methoxy-2-oxoethyl)-4,4-dimethylcyclopentyl]acetate
PubChem CID134963878
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namemethyl 2-[2-(2-methoxy-2-oxoethyl)-4,4-dimethylcyclopentyl]acetate
SMILESCOC(=O)CC1CC(C)(C)CC1CC(=O)OC
InChIInChI=1S/C13H22O4/c1-13(2)7-9(5-11(14)16-3)10(8-13)6-12(15)17-4/h9-10H,5-8H2,1-4H3
InChIKeyVABMJIPVEQESAO-UHFFFAOYSA-N
XLogP2.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-methoxy-2-oxoethyl)-4,4-dimethylcyclopentyl]acetate?
The IUPAC name of methyl 2-[2-(2-methoxy-2-oxoethyl)-4,4-dimethylcyclopentyl]acetate (CID 134963878) is methyl 2-[2-(2-methoxy-2-oxoethyl)-4,4-dimethylcyclopentyl]acetate.
What is the SMILES notation for methyl 2-[2-(2-methoxy-2-oxoethyl)-4,4-dimethylcyclopentyl]acetate?
The canonical SMILES for methyl 2-[2-(2-methoxy-2-oxoethyl)-4,4-dimethylcyclopentyl]acetate is COC(=O)CC1CC(C)(C)CC1CC(=O)OC.
What is the InChIKey of methyl 2-[2-(2-methoxy-2-oxoethyl)-4,4-dimethylcyclopentyl]acetate?
The InChIKey is VABMJIPVEQESAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-13(2)7-9(5-11(14)16-3)10(8-13)6-12(15)17-4/h9-10H,5-8H2,1-4H3.
What are the key properties of methyl 2-[2-(2-methoxy-2-oxoethyl)-4,4-dimethylcyclopentyl]acetate?
methyl 2-[2-(2-methoxy-2-oxoethyl)-4,4-dimethylcyclopentyl]acetate has a molecular weight of 242.31 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-methoxy-2-oxoethyl)-4,4-dimethylcyclopentyl]acetate is sourced from PubChem (CID 134963878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).