methyl 2-(3-methyl-4-oxocyclohexyl)acetate

C10H16O3 — CID 155166857

IUPACmethyl 2-(3-methyl-4-oxocyclohexyl)acetate
SMILESCOC(=O)CC1CCC(=O)C(C)C1
InChIInChI=1S/C10H16O3/c1-7-5-8(3-4-9(7)11)6-10(12)13-2/h7-8H,3-6H2,1-2H3
InChIKeyVZWCMLFRCIADOV-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.55
Rot. Bonds2

About methyl 2-(3-methyl-4-oxocyclohexyl)acetate

methyl 2-(3-methyl-4-oxocyclohexyl)acetate (PubChem CID 155166857) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is methyl 2-(3-methyl-4-oxocyclohexyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-methyl-4-oxocyclohexyl)acetate
PubChem CID155166857
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namemethyl 2-(3-methyl-4-oxocyclohexyl)acetate
SMILESCOC(=O)CC1CCC(=O)C(C)C1
InChIInChI=1S/C10H16O3/c1-7-5-8(3-4-9(7)11)6-10(12)13-2/h7-8H,3-6H2,1-2H3
InChIKeyVZWCMLFRCIADOV-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-(3-methyl-4-oxocyclohexyl)acetate?
The IUPAC name of methyl 2-(3-methyl-4-oxocyclohexyl)acetate (CID 155166857) is methyl 2-(3-methyl-4-oxocyclohexyl)acetate.
What is the SMILES notation for methyl 2-(3-methyl-4-oxocyclohexyl)acetate?
The canonical SMILES for methyl 2-(3-methyl-4-oxocyclohexyl)acetate is COC(=O)CC1CCC(=O)C(C)C1.
What is the InChIKey of methyl 2-(3-methyl-4-oxocyclohexyl)acetate?
The InChIKey is VZWCMLFRCIADOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-7-5-8(3-4-9(7)11)6-10(12)13-2/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 2-(3-methyl-4-oxocyclohexyl)acetate?
methyl 2-(3-methyl-4-oxocyclohexyl)acetate 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-(3-methyl-4-oxocyclohexyl)acetate is sourced from PubChem (CID 155166857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).