methyl 2,4-dioxo-6-pentylcyclohexane-1-carboxylate

C13H20O4 — CID 123594437

IUPACmethyl 2,4-dioxo-6-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CC(=O)CC(=O)C1C(=O)OC
InChIInChI=1S/C13H20O4/c1-3-4-5-6-9-7-10(14)8-11(15)12(9)13(16)17-2/h9,12H,3-8H2,1-2H3
InChIKeyPMXOHDBCNCRHSN-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.90
Rot. Bonds5

About methyl 2,4-dioxo-6-pentylcyclohexane-1-carboxylate

methyl 2,4-dioxo-6-pentylcyclohexane-1-carboxylate (PubChem CID 123594437) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl 2,4-dioxo-6-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dioxo-6-pentylcyclohexane-1-carboxylate
PubChem CID123594437
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namemethyl 2,4-dioxo-6-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CC(=O)CC(=O)C1C(=O)OC
InChIInChI=1S/C13H20O4/c1-3-4-5-6-9-7-10(14)8-11(15)12(9)13(16)17-2/h9,12H,3-8H2,1-2H3
InChIKeyPMXOHDBCNCRHSN-UHFFFAOYSA-N
XLogP1.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Cmldbu00002581
CID 358296
Cyclohexanepropanoic acid, 2-oxo-, methyl ester
CID 112036
Methyl 6-methyl-2,4-cyclohexanedionecarboxylate
CID 4661376
Dimethyl (3-oxo-2-pentylcyclopentyl)malonate
CID 103546
1,3-Dimethyl 4-oxocyclohexane-1,3-dicarboxylate
CID 225079
Dimethyl 2-oxocyclohexane-1,3-dicarboxylate
CID 2802935
Methyl 6-[3-(methoxycarbonyl)-4,4-dimethyl-2,6-dioxocyclohexyl]-6-oxohexanoate
CID 3743979
Dimethyl (R)-2-(3-oxocyclohexyl)malonate
CID 10082482
Diethyl methyl(3-oxocyclohexyl)malonate
CID 103616
Methyl 2-methyl-6-oxocyclohexane-1-carboxylate
CID 11116478
Methyl 2-(3-oxocyclohexyl)acetate
CID 566095
Methyl 2,2-dimethyl-4,6-dioxocyclohexanecarboxylate
CID 101027

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dioxo-6-pentylcyclohexane-1-carboxylate?
The IUPAC name of methyl 2,4-dioxo-6-pentylcyclohexane-1-carboxylate (CID 123594437) is methyl 2,4-dioxo-6-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2,4-dioxo-6-pentylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 2,4-dioxo-6-pentylcyclohexane-1-carboxylate is CCCCCC1CC(=O)CC(=O)C1C(=O)OC.
What is the InChIKey of methyl 2,4-dioxo-6-pentylcyclohexane-1-carboxylate?
The InChIKey is PMXOHDBCNCRHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-4-5-6-9-7-10(14)8-11(15)12(9)13(16)17-2/h9,12H,3-8H2,1-2H3.
What are the key properties of methyl 2,4-dioxo-6-pentylcyclohexane-1-carboxylate?
methyl 2,4-dioxo-6-pentylcyclohexane-1-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dioxo-6-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 123594437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).