methyl 4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carboxylate

C11H16O3 — CID 12576899

IUPACmethyl 4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C(=O)C=C(C)CC1(C)C
InChIInChI=1S/C11H16O3/c1-7-5-8(12)9(10(13)14-4)11(2,3)6-7/h5,9H,6H2,1-4H3
InChIKeyDVRUDYWXVMIYKQ-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.72
Rot. Bonds1

About methyl 4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carboxylate

methyl 4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 12576899) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl 4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID12576899
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl 4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C(=O)C=C(C)CC1(C)C
InChIInChI=1S/C11H16O3/c1-7-5-8(12)9(10(13)14-4)11(2,3)6-7/h5,9H,6H2,1-4H3
InChIKeyDVRUDYWXVMIYKQ-UHFFFAOYSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.72
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 4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carboxylate (CID 12576899) is methyl 4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carboxylate is COC(=O)C1C(=O)C=C(C)CC1(C)C.
What is the InChIKey of methyl 4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is DVRUDYWXVMIYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-7-5-8(12)9(10(13)14-4)11(2,3)6-7/h5,9H,6H2,1-4H3.
What are the key properties of methyl 4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carboxylate?
methyl 4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 12576899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).