methyl 2-(2-oxocyclohexyl)propanoate

C10H16O3 — CID 12593958

IUPACmethyl 2-(2-oxocyclohexyl)propanoate
SMILESCOC(=O)C(C)C1CCCCC1=O
InChIInChI=1S/C10H16O3/c1-7(10(12)13-2)8-5-3-4-6-9(8)11/h7-8H,3-6H2,1-2H3
InChIKeyRPHVNTSVSNFNGV-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.55
Rot. Bonds2

About methyl 2-(2-oxocyclohexyl)propanoate

methyl 2-(2-oxocyclohexyl)propanoate (PubChem CID 12593958) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is methyl 2-(2-oxocyclohexyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(2-oxocyclohexyl)propanoate
PubChem CID12593958
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namemethyl 2-(2-oxocyclohexyl)propanoate
SMILESCOC(=O)C(C)C1CCCCC1=O
InChIInChI=1S/C10H16O3/c1-7(10(12)13-2)8-5-3-4-6-9(8)11/h7-8H,3-6H2,1-2H3
InChIKeyRPHVNTSVSNFNGV-UHFFFAOYSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-oxocyclohexyl)propanoate?
The IUPAC name of methyl 2-(2-oxocyclohexyl)propanoate (CID 12593958) is methyl 2-(2-oxocyclohexyl)propanoate.
What is the SMILES notation for methyl 2-(2-oxocyclohexyl)propanoate?
The canonical SMILES for methyl 2-(2-oxocyclohexyl)propanoate is COC(=O)C(C)C1CCCCC1=O.
What is the InChIKey of methyl 2-(2-oxocyclohexyl)propanoate?
The InChIKey is RPHVNTSVSNFNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-7(10(12)13-2)8-5-3-4-6-9(8)11/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 2-(2-oxocyclohexyl)propanoate?
methyl 2-(2-oxocyclohexyl)propanoate has a molecular weight of 184.23 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-oxocyclohexyl)propanoate is sourced from PubChem (CID 12593958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).