ethyl 2-(3-methylcyclopentanecarbonyl)butanoate

C13H22O3 — CID 65413196

IUPACethyl 2-(3-methylcyclopentanecarbonyl)butanoate
SMILESCCOC(=O)C(CC)C(=O)C1CCC(C)C1
InChIInChI=1S/C13H22O3/c1-4-11(13(15)16-5-2)12(14)10-7-6-9(3)8-10/h9-11H,4-8H2,1-3H3
InChIKeyIEQQCZNTGLMWFW-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.58
Rot. Bonds5

About ethyl 2-(3-methylcyclopentanecarbonyl)butanoate

ethyl 2-(3-methylcyclopentanecarbonyl)butanoate (PubChem CID 65413196) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethyl 2-(3-methylcyclopentanecarbonyl)butanoate.

Molecular Properties

Compound Nameethyl 2-(3-methylcyclopentanecarbonyl)butanoate
PubChem CID65413196
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nameethyl 2-(3-methylcyclopentanecarbonyl)butanoate
SMILESCCOC(=O)C(CC)C(=O)C1CCC(C)C1
InChIInChI=1S/C13H22O3/c1-4-11(13(15)16-5-2)12(14)10-7-6-9(3)8-10/h9-11H,4-8H2,1-3H3
InChIKeyIEQQCZNTGLMWFW-UHFFFAOYSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-acetyloctanoate
CID 121790
Ethyl 2-acetylhexanoate
CID 95466
Ethyl 2-oxocyclopentanecarboxylate
CID 69136
Ethyl 2-oxocyclooctane-1-carboxylate
CID 227421
Ethyl 3-cyclohexyl-3-oxopropanoate
CID 266327
Ethyl 2-oxocycloheptane-1-carboxylate
CID 279795
Ethyl 5-methyl-2-oxocyclohexane-1-carboxylate
CID 458119
1,3-Diethyl 2-cyclopentylpropanedioate
CID 249269
Heptanoic acid, 2-acetyl-, ethyl ester
CID 91162
Methyl 2-acetyloctanoate
CID 3390996
Cyclopentanecarboxylic acid, 3-methyl-2-oxo-, ethyl ester
CID 552203
2(3H)-Furanone, 3-acetyl-5-butyldihydro-
CID 3084764

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methylcyclopentanecarbonyl)butanoate?
The IUPAC name of ethyl 2-(3-methylcyclopentanecarbonyl)butanoate (CID 65413196) is ethyl 2-(3-methylcyclopentanecarbonyl)butanoate.
What is the SMILES notation for ethyl 2-(3-methylcyclopentanecarbonyl)butanoate?
The canonical SMILES for ethyl 2-(3-methylcyclopentanecarbonyl)butanoate is CCOC(=O)C(CC)C(=O)C1CCC(C)C1.
What is the InChIKey of ethyl 2-(3-methylcyclopentanecarbonyl)butanoate?
The InChIKey is IEQQCZNTGLMWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-11(13(15)16-5-2)12(14)10-7-6-9(3)8-10/h9-11H,4-8H2,1-3H3.
What are the key properties of ethyl 2-(3-methylcyclopentanecarbonyl)butanoate?
ethyl 2-(3-methylcyclopentanecarbonyl)butanoate has a molecular weight of 226.32 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methylcyclopentanecarbonyl)butanoate is sourced from PubChem (CID 65413196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).