ethyl 2-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-3-methylcyclopentyl]acetate

C13H22O4 — CID 10857650

IUPACethyl 2-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-3-methylcyclopentyl]acetate
SMILESCCOC(=O)C[C@@H]1CC[C@@H](C)[C@@H]1C1OCCO1
InChIInChI=1S/C13H22O4/c1-3-15-11(14)8-10-5-4-9(2)12(10)13-16-6-7-17-13/h9-10,12-13H,3-8H2,1-2H3/t9-,10+,12+/m1/s1
InChIKeyOZVDLRCMQUXRER-SCVCMEIPSA-N
MW242.31 g/mol
LogP1.97
Rot. Bonds4

About ethyl 2-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-3-methylcyclopentyl]acetate

ethyl 2-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-3-methylcyclopentyl]acetate (PubChem CID 10857650) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is ethyl 2-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-3-methylcyclopentyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-3-methylcyclopentyl]acetate
PubChem CID10857650
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nameethyl 2-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-3-methylcyclopentyl]acetate
SMILESCCOC(=O)C[C@@H]1CC[C@@H](C)[C@@H]1C1OCCO1
InChIInChI=1S/C13H22O4/c1-3-15-11(14)8-10-5-4-9(2)12(10)13-16-6-7-17-13/h9-10,12-13H,3-8H2,1-2H3/t9-,10+,12+/m1/s1
InChIKeyOZVDLRCMQUXRER-SCVCMEIPSA-N
XLogP1.97
TPSA44.76 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 ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-3-methylcyclopentyl]acetate?
The IUPAC name of ethyl 2-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-3-methylcyclopentyl]acetate (CID 10857650) is ethyl 2-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-3-methylcyclopentyl]acetate.
What is the SMILES notation for ethyl 2-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-3-methylcyclopentyl]acetate?
The canonical SMILES for ethyl 2-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-3-methylcyclopentyl]acetate is CCOC(=O)C[C@@H]1CC[C@@H](C)[C@@H]1C1OCCO1.
What is the InChIKey of ethyl 2-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-3-methylcyclopentyl]acetate?
The InChIKey is OZVDLRCMQUXRER-SCVCMEIPSA-N. The full InChI is InChI=1S/C13H22O4/c1-3-15-11(14)8-10-5-4-9(2)12(10)13-16-6-7-17-13/h9-10,12-13H,3-8H2,1-2H3/t9-,10+,12+/m1/s1.
What are the key properties of ethyl 2-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-3-methylcyclopentyl]acetate?
ethyl 2-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-3-methylcyclopentyl]acetate has a molecular weight of 242.31 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-3-methylcyclopentyl]acetate is sourced from PubChem (CID 10857650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).