methyl 3-methyl-2-(3-methylcyclopentanecarbonyl)butanoate

C13H22O3 — CID 65413403

IUPACmethyl 3-methyl-2-(3-methylcyclopentanecarbonyl)butanoate
SMILESCOC(=O)C(C(=O)C1CCC(C)C1)C(C)C
InChIInChI=1S/C13H22O3/c1-8(2)11(13(15)16-4)12(14)10-6-5-9(3)7-10/h8-11H,5-7H2,1-4H3
InChIKeyINBYHOGUMCSMQW-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.44
Rot. Bonds4

About methyl 3-methyl-2-(3-methylcyclopentanecarbonyl)butanoate

methyl 3-methyl-2-(3-methylcyclopentanecarbonyl)butanoate (PubChem CID 65413403) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 3-methyl-2-(3-methylcyclopentanecarbonyl)butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(3-methylcyclopentanecarbonyl)butanoate
PubChem CID65413403
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl 3-methyl-2-(3-methylcyclopentanecarbonyl)butanoate
SMILESCOC(=O)C(C(=O)C1CCC(C)C1)C(C)C
InChIInChI=1S/C13H22O3/c1-8(2)11(13(15)16-4)12(14)10-6-5-9(3)7-10/h8-11H,5-7H2,1-4H3
InChIKeyINBYHOGUMCSMQW-UHFFFAOYSA-N
XLogP2.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.44
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(3-methylcyclopentanecarbonyl)butanoate?
The IUPAC name of methyl 3-methyl-2-(3-methylcyclopentanecarbonyl)butanoate (CID 65413403) is methyl 3-methyl-2-(3-methylcyclopentanecarbonyl)butanoate.
What is the SMILES notation for methyl 3-methyl-2-(3-methylcyclopentanecarbonyl)butanoate?
The canonical SMILES for methyl 3-methyl-2-(3-methylcyclopentanecarbonyl)butanoate is COC(=O)C(C(=O)C1CCC(C)C1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-(3-methylcyclopentanecarbonyl)butanoate?
The InChIKey is INBYHOGUMCSMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-8(2)11(13(15)16-4)12(14)10-6-5-9(3)7-10/h8-11H,5-7H2,1-4H3.
What are the key properties of methyl 3-methyl-2-(3-methylcyclopentanecarbonyl)butanoate?
methyl 3-methyl-2-(3-methylcyclopentanecarbonyl)butanoate has a molecular weight of 226.32 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(3-methylcyclopentanecarbonyl)butanoate is sourced from PubChem (CID 65413403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).