methyl 2-(2-oxocyclohexyl)acetate

C9H14O3 — CID 587026

IUPACmethyl 2-(2-oxocyclohexyl)acetate
SMILESCOC(=O)CC1CCCCC1=O
InChIInChI=1S/C9H14O3/c1-12-9(11)6-7-4-2-3-5-8(7)10/h7H,2-6H2,1H3
InChIKeyKSINVKZRNOJNNW-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.31
Rot. Bonds2

About methyl 2-(2-oxocyclohexyl)acetate

methyl 2-(2-oxocyclohexyl)acetate (PubChem CID 587026) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl 2-(2-oxocyclohexyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-oxocyclohexyl)acetate
PubChem CID587026
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl 2-(2-oxocyclohexyl)acetate
SMILESCOC(=O)CC1CCCCC1=O
InChIInChI=1S/C9H14O3/c1-12-9(11)6-7-4-2-3-5-8(7)10/h7H,2-6H2,1H3
InChIKeyKSINVKZRNOJNNW-UHFFFAOYSA-N
XLogP1.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.31
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)acetate?
The IUPAC name of methyl 2-(2-oxocyclohexyl)acetate (CID 587026) is methyl 2-(2-oxocyclohexyl)acetate.
What is the SMILES notation for methyl 2-(2-oxocyclohexyl)acetate?
The canonical SMILES for methyl 2-(2-oxocyclohexyl)acetate is COC(=O)CC1CCCCC1=O.
What is the InChIKey of methyl 2-(2-oxocyclohexyl)acetate?
The InChIKey is KSINVKZRNOJNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-12-9(11)6-7-4-2-3-5-8(7)10/h7H,2-6H2,1H3.
What are the key properties of methyl 2-(2-oxocyclohexyl)acetate?
methyl 2-(2-oxocyclohexyl)acetate has a molecular weight of 170.21 g/mol, XLogP of 1.31, 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)acetate is sourced from PubChem (CID 587026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).