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

C13H22O4 — CID 11139294

IUPACethyl 3-(1-methylcyclopentyl)peroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(C)OOC1(C)CCCC1
InChIInChI=1S/C13H22O4/c1-5-15-12(14)10(2)11(3)16-17-13(4)8-6-7-9-13/h11H,2,5-9H2,1,3-4H3
InChIKeyCPUURURJMSQULY-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.78
Rot. Bonds6

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

ethyl 3-(1-methylcyclopentyl)peroxy-2-methylidenebutanoate (PubChem CID 11139294) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is ethyl 3-(1-methylcyclopentyl)peroxy-2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl 3-(1-methylcyclopentyl)peroxy-2-methylidenebutanoate
PubChem CID11139294
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nameethyl 3-(1-methylcyclopentyl)peroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(C)OOC1(C)CCCC1
InChIInChI=1S/C13H22O4/c1-5-15-12(14)10(2)11(3)16-17-13(4)8-6-7-9-13/h11H,2,5-9H2,1,3-4H3
InChIKeyCPUURURJMSQULY-UHFFFAOYSA-N
XLogP2.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

ethyl 2-methylidene-3-(oxolan-2-ylperoxy)butanoate
CID 10242942
ethyl 3-[4-(3-ethoxycarbonylbut-3-en-2-yloxy)butoxy]-2-methylidenebutanoate
CID 22894432
ethyl 3-ethenoxy-2-methylidenebutanoate
CID 139891834
ethyl 3-[3-(3-ethoxycarbonylbut-3-en-2-yloxy)propoxy]-2-methylidenebutanoate
CID 23524670
ethyl (3S)-3-hydroxy-2-methylidenebutanoate
CID 11094746
ethyl 3-(2-methoxy-3-methylbutan-2-yl)peroxy-2-methylidenebutanoate
CID 10355245
ethyl 2-(1-methylcyclopentyl)-2-oxoacetate
CID 170947552
ethyl 3-(1-cyanoethoxy)-2-methylidenebutanoate
CID 20536722
(1-methylcyclopentyl) 2-methylpropyl carbonate
CID 54223354
ethyl (1-methylcyclopropyl) carbonate
CID 89090966
ethyl 2-butan-2-ylperoxycarbonylprop-2-enoate
CID 118588384
3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate
CID 155375651

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-methylcyclopentyl)peroxy-2-methylidenebutanoate?
The IUPAC name of ethyl 3-(1-methylcyclopentyl)peroxy-2-methylidenebutanoate (CID 11139294) is ethyl 3-(1-methylcyclopentyl)peroxy-2-methylidenebutanoate.
What is the SMILES notation for ethyl 3-(1-methylcyclopentyl)peroxy-2-methylidenebutanoate?
The canonical SMILES for ethyl 3-(1-methylcyclopentyl)peroxy-2-methylidenebutanoate is C=C(C(=O)OCC)C(C)OOC1(C)CCCC1.
What is the InChIKey of ethyl 3-(1-methylcyclopentyl)peroxy-2-methylidenebutanoate?
The InChIKey is CPUURURJMSQULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-15-12(14)10(2)11(3)16-17-13(4)8-6-7-9-13/h11H,2,5-9H2,1,3-4H3.
What are the key properties of ethyl 3-(1-methylcyclopentyl)peroxy-2-methylidenebutanoate?
ethyl 3-(1-methylcyclopentyl)peroxy-2-methylidenebutanoate has a molecular weight of 242.31 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-methylcyclopentyl)peroxy-2-methylidenebutanoate is sourced from PubChem (CID 11139294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).