ethyl 3-(1-methoxycyclopentyl)peroxy-2-methylidenebutanoate

C13H22O5 — CID 10400284

IUPACethyl 3-(1-methoxycyclopentyl)peroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(C)OOC1(OC)CCCC1
InChIInChI=1S/C13H22O5/c1-5-16-12(14)10(2)11(3)17-18-13(15-4)8-6-7-9-13/h11H,2,5-9H2,1,3-4H3
InChIKeyONUOZBUITZFPSE-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.36
Rot. Bonds7

About ethyl 3-(1-methoxycyclopentyl)peroxy-2-methylidenebutanoate

ethyl 3-(1-methoxycyclopentyl)peroxy-2-methylidenebutanoate (PubChem CID 10400284) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is ethyl 3-(1-methoxycyclopentyl)peroxy-2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl 3-(1-methoxycyclopentyl)peroxy-2-methylidenebutanoate
PubChem CID10400284
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Nameethyl 3-(1-methoxycyclopentyl)peroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(C)OOC1(OC)CCCC1
InChIInChI=1S/C13H22O5/c1-5-16-12(14)10(2)11(3)17-18-13(15-4)8-6-7-9-13/h11H,2,5-9H2,1,3-4H3
InChIKeyONUOZBUITZFPSE-UHFFFAOYSA-N
XLogP2.36
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-methoxycyclopentyl)peroxy-2-methylidenebutanoate?
The IUPAC name of ethyl 3-(1-methoxycyclopentyl)peroxy-2-methylidenebutanoate (CID 10400284) is ethyl 3-(1-methoxycyclopentyl)peroxy-2-methylidenebutanoate.
What is the SMILES notation for ethyl 3-(1-methoxycyclopentyl)peroxy-2-methylidenebutanoate?
The canonical SMILES for ethyl 3-(1-methoxycyclopentyl)peroxy-2-methylidenebutanoate is C=C(C(=O)OCC)C(C)OOC1(OC)CCCC1.
What is the InChIKey of ethyl 3-(1-methoxycyclopentyl)peroxy-2-methylidenebutanoate?
The InChIKey is ONUOZBUITZFPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-5-16-12(14)10(2)11(3)17-18-13(15-4)8-6-7-9-13/h11H,2,5-9H2,1,3-4H3.
What are the key properties of ethyl 3-(1-methoxycyclopentyl)peroxy-2-methylidenebutanoate?
ethyl 3-(1-methoxycyclopentyl)peroxy-2-methylidenebutanoate has a molecular weight of 258.31 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-methoxycyclopentyl)peroxy-2-methylidenebutanoate is sourced from PubChem (CID 10400284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).