methyl 1,5,5-trimethyl-2-oxocyclohex-3-ene-1-carboxylate

C11H16O3 — CID 134151312

IUPACmethyl 1,5,5-trimethyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1(C)CC(C)(C)C=CC1=O
InChIInChI=1S/C11H16O3/c1-10(2)6-5-8(12)11(3,7-10)9(13)14-4/h5-6H,7H2,1-4H3
InChIKeyQBXPNIKDTOPPDH-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.72
Rot. Bonds1

About methyl 1,5,5-trimethyl-2-oxocyclohex-3-ene-1-carboxylate

methyl 1,5,5-trimethyl-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 134151312) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl 1,5,5-trimethyl-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1,5,5-trimethyl-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID134151312
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl 1,5,5-trimethyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1(C)CC(C)(C)C=CC1=O
InChIInChI=1S/C11H16O3/c1-10(2)6-5-8(12)11(3,7-10)9(13)14-4/h5-6H,7H2,1-4H3
InChIKeyQBXPNIKDTOPPDH-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 1,5,5-trimethyl-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 1,5,5-trimethyl-2-oxocyclohex-3-ene-1-carboxylate (CID 134151312) is methyl 1,5,5-trimethyl-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 1,5,5-trimethyl-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 1,5,5-trimethyl-2-oxocyclohex-3-ene-1-carboxylate is COC(=O)C1(C)CC(C)(C)C=CC1=O.
What is the InChIKey of methyl 1,5,5-trimethyl-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is QBXPNIKDTOPPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-10(2)6-5-8(12)11(3,7-10)9(13)14-4/h5-6H,7H2,1-4H3.
What are the key properties of methyl 1,5,5-trimethyl-2-oxocyclohex-3-ene-1-carboxylate?
methyl 1,5,5-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 1,5,5-trimethyl-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134151312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).