methyl 3-methyl-2-oxocyclohexane-1-carboxylate

C9H14O3 — CID 11194576

IUPACmethyl 3-methyl-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(C)C1=O
InChIInChI=1S/C9H14O3/c1-6-4-3-5-7(8(6)10)9(11)12-2/h6-7H,3-5H2,1-2H3
InChIKeyHRTRUKWLGPJUOM-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.16
Rot. Bonds1

About methyl 3-methyl-2-oxocyclohexane-1-carboxylate

methyl 3-methyl-2-oxocyclohexane-1-carboxylate (PubChem CID 11194576) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl 3-methyl-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-2-oxocyclohexane-1-carboxylate
PubChem CID11194576
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl 3-methyl-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(C)C1=O
InChIInChI=1S/C9H14O3/c1-6-4-3-5-7(8(6)10)9(11)12-2/h6-7H,3-5H2,1-2H3
InChIKeyHRTRUKWLGPJUOM-UHFFFAOYSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 3-methyl-2-oxocyclohexane-1-carboxylate (CID 11194576) is methyl 3-methyl-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-methyl-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-methyl-2-oxocyclohexane-1-carboxylate is COC(=O)C1CCCC(C)C1=O.
What is the InChIKey of methyl 3-methyl-2-oxocyclohexane-1-carboxylate?
The InChIKey is HRTRUKWLGPJUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-6-4-3-5-7(8(6)10)9(11)12-2/h6-7H,3-5H2,1-2H3.
What are the key properties of methyl 3-methyl-2-oxocyclohexane-1-carboxylate?
methyl 3-methyl-2-oxocyclohexane-1-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 11194576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).