methyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate

C11H16O4 — CID 11806001

IUPACmethyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CCC=O)CCCCC1=O
InChIInChI=1S/C11H16O4/c1-15-10(14)11(7-4-8-12)6-3-2-5-9(11)13/h8H,2-7H2,1H3
InChIKeyYZYBULZXZAKJJS-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.27
Rot. Bonds4

About methyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate

methyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate (PubChem CID 11806001) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is methyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate
PubChem CID11806001
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namemethyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CCC=O)CCCCC1=O
InChIInChI=1S/C11H16O4/c1-15-10(14)11(7-4-8-12)6-3-2-5-9(11)13/h8H,2-7H2,1H3
InChIKeyYZYBULZXZAKJJS-UHFFFAOYSA-N
XLogP1.27
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate (CID 11806001) is methyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate is COC(=O)C1(CCC=O)CCCCC1=O.
What is the InChIKey of methyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate?
The InChIKey is YZYBULZXZAKJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-15-10(14)11(7-4-8-12)6-3-2-5-9(11)13/h8H,2-7H2,1H3.
What are the key properties of methyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate?
methyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 11806001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).