methyl 2-(2-oxo-1-propylcyclohexyl)acetate

C12H20O3 — CID 18945516

IUPACmethyl 2-(2-oxo-1-propylcyclohexyl)acetate
SMILESCCCC1(CC(=O)OC)CCCCC1=O
InChIInChI=1S/C12H20O3/c1-3-7-12(9-11(14)15-2)8-5-4-6-10(12)13/h3-9H2,1-2H3
InChIKeyLUYTUMMNNKCOFW-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.48
Rot. Bonds4

About methyl 2-(2-oxo-1-propylcyclohexyl)acetate

methyl 2-(2-oxo-1-propylcyclohexyl)acetate (PubChem CID 18945516) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl 2-(2-oxo-1-propylcyclohexyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-oxo-1-propylcyclohexyl)acetate
PubChem CID18945516
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namemethyl 2-(2-oxo-1-propylcyclohexyl)acetate
SMILESCCCC1(CC(=O)OC)CCCCC1=O
InChIInChI=1S/C12H20O3/c1-3-7-12(9-11(14)15-2)8-5-4-6-10(12)13/h3-9H2,1-2H3
InChIKeyLUYTUMMNNKCOFW-UHFFFAOYSA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-oxo-1-propylcyclohexyl)acetate?
The IUPAC name of methyl 2-(2-oxo-1-propylcyclohexyl)acetate (CID 18945516) is methyl 2-(2-oxo-1-propylcyclohexyl)acetate.
What is the SMILES notation for methyl 2-(2-oxo-1-propylcyclohexyl)acetate?
The canonical SMILES for methyl 2-(2-oxo-1-propylcyclohexyl)acetate is CCCC1(CC(=O)OC)CCCCC1=O.
What is the InChIKey of methyl 2-(2-oxo-1-propylcyclohexyl)acetate?
The InChIKey is LUYTUMMNNKCOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-7-12(9-11(14)15-2)8-5-4-6-10(12)13/h3-9H2,1-2H3.
What are the key properties of methyl 2-(2-oxo-1-propylcyclohexyl)acetate?
methyl 2-(2-oxo-1-propylcyclohexyl)acetate has a molecular weight of 212.29 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-oxo-1-propylcyclohexyl)acetate is sourced from PubChem (CID 18945516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).