methyl 3-(2-oxo-1-propylcyclohexyl)propanoate

C13H22O3 — CID 22757286

IUPACmethyl 3-(2-oxo-1-propylcyclohexyl)propanoate
SMILESCCCC1(CCC(=O)OC)CCCCC1=O
InChIInChI=1S/C13H22O3/c1-3-8-13(10-7-12(15)16-2)9-5-4-6-11(13)14/h3-10H2,1-2H3
InChIKeyBJQGNXXBIIAVCZ-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.87
Rot. Bonds5

About methyl 3-(2-oxo-1-propylcyclohexyl)propanoate

methyl 3-(2-oxo-1-propylcyclohexyl)propanoate (PubChem CID 22757286) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 3-(2-oxo-1-propylcyclohexyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-oxo-1-propylcyclohexyl)propanoate
PubChem CID22757286
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl 3-(2-oxo-1-propylcyclohexyl)propanoate
SMILESCCCC1(CCC(=O)OC)CCCCC1=O
InChIInChI=1S/C13H22O3/c1-3-8-13(10-7-12(15)16-2)9-5-4-6-11(13)14/h3-10H2,1-2H3
InChIKeyBJQGNXXBIIAVCZ-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-oxo-1-propylcyclohexyl)propanoate?
The IUPAC name of methyl 3-(2-oxo-1-propylcyclohexyl)propanoate (CID 22757286) is methyl 3-(2-oxo-1-propylcyclohexyl)propanoate.
What is the SMILES notation for methyl 3-(2-oxo-1-propylcyclohexyl)propanoate?
The canonical SMILES for methyl 3-(2-oxo-1-propylcyclohexyl)propanoate is CCCC1(CCC(=O)OC)CCCCC1=O.
What is the InChIKey of methyl 3-(2-oxo-1-propylcyclohexyl)propanoate?
The InChIKey is BJQGNXXBIIAVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-8-13(10-7-12(15)16-2)9-5-4-6-11(13)14/h3-10H2,1-2H3.
What are the key properties of methyl 3-(2-oxo-1-propylcyclohexyl)propanoate?
methyl 3-(2-oxo-1-propylcyclohexyl)propanoate has a molecular weight of 226.32 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-oxo-1-propylcyclohexyl)propanoate is sourced from PubChem (CID 22757286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).