butyl 2-methyl-4,6-dioxocyclohexane-1-carboxylate

C12H18O4 — CID 19602601

IUPACbutyl 2-methyl-4,6-dioxocyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1C(=O)CC(=O)CC1C
InChIInChI=1S/C12H18O4/c1-3-4-5-16-12(15)11-8(2)6-9(13)7-10(11)14/h8,11H,3-7H2,1-2H3
InChIKeySFEPTOBOJHIYPH-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.51
Rot. Bonds4

About butyl 2-methyl-4,6-dioxocyclohexane-1-carboxylate

butyl 2-methyl-4,6-dioxocyclohexane-1-carboxylate (PubChem CID 19602601) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is butyl 2-methyl-4,6-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namebutyl 2-methyl-4,6-dioxocyclohexane-1-carboxylate
PubChem CID19602601
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namebutyl 2-methyl-4,6-dioxocyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1C(=O)CC(=O)CC1C
InChIInChI=1S/C12H18O4/c1-3-4-5-16-12(15)11-8(2)6-9(13)7-10(11)14/h8,11H,3-7H2,1-2H3
InChIKeySFEPTOBOJHIYPH-UHFFFAOYSA-N
XLogP1.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.51
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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Frequently Asked Questions

What is the IUPAC name of butyl 2-methyl-4,6-dioxocyclohexane-1-carboxylate?
The IUPAC name of butyl 2-methyl-4,6-dioxocyclohexane-1-carboxylate (CID 19602601) is butyl 2-methyl-4,6-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for butyl 2-methyl-4,6-dioxocyclohexane-1-carboxylate?
The canonical SMILES for butyl 2-methyl-4,6-dioxocyclohexane-1-carboxylate is CCCCOC(=O)C1C(=O)CC(=O)CC1C.
What is the InChIKey of butyl 2-methyl-4,6-dioxocyclohexane-1-carboxylate?
The InChIKey is SFEPTOBOJHIYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-4-5-16-12(15)11-8(2)6-9(13)7-10(11)14/h8,11H,3-7H2,1-2H3.
What are the key properties of butyl 2-methyl-4,6-dioxocyclohexane-1-carboxylate?
butyl 2-methyl-4,6-dioxocyclohexane-1-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methyl-4,6-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 19602601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).