methyl 3,3-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxocyclohexene-1-carboxylate

C16H24O5 — CID 134140622

IUPACmethyl 3,3-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(C)(C)CC(CC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C16H24O5/c1-15(2,3)21-12(17)7-10-8-16(4,5)9-11(13(10)18)14(19)20-6/h9-10H,7-8H2,1-6H3
InChIKeyXGDACUJBXPPRBT-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.43
Rot. Bonds3

About methyl 3,3-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxocyclohexene-1-carboxylate

methyl 3,3-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxocyclohexene-1-carboxylate (PubChem CID 134140622) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is methyl 3,3-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxocyclohexene-1-carboxylate
PubChem CID134140622
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Namemethyl 3,3-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(C)(C)CC(CC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C16H24O5/c1-15(2,3)21-12(17)7-10-8-16(4,5)9-11(13(10)18)14(19)20-6/h9-10H,7-8H2,1-6H3
InChIKeyXGDACUJBXPPRBT-UHFFFAOYSA-N
XLogP2.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl 3,3-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxocyclohexene-1-carboxylate with MolForge

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Related Compounds

Methyl 5-[4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-ynyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134132748
Methyl 5-hexyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134137265
methyl 5-[(E)-4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-enyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134146462
Methyl 5-[4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)butyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134147741
Methyl 3,3-dimethyl-6-oxo-1-cyclohexene-1-carboxylate
CID 10877761
Tert-butyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134142606
Methyl 3,3-dimethyl-6-oxo-5-prop-2-enylcyclohexene-1-carboxylate
CID 101457798
Methyl 5-(3-methoxy-3-oxopropyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134132770
(3,3-Dimethyl-6-oxocyclohexen-1-yl)methyl 5,5-dimethyl-2-oxocyclohexane-1-carboxylate
CID 134135331
Methyl 3,3,5-trimethyl-6-oxocyclohexene-1-carboxylate
CID 134139751
Methyl 5-[(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)methyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134145051
Prop-2-enyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134145426

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxocyclohexene-1-carboxylate?
The IUPAC name of methyl 3,3-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxocyclohexene-1-carboxylate (CID 134140622) is methyl 3,3-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxocyclohexene-1-carboxylate.
What is the SMILES notation for methyl 3,3-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxocyclohexene-1-carboxylate?
The canonical SMILES for methyl 3,3-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxocyclohexene-1-carboxylate is COC(=O)C1=CC(C)(C)CC(CC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of methyl 3,3-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxocyclohexene-1-carboxylate?
The InChIKey is XGDACUJBXPPRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-15(2,3)21-12(17)7-10-8-16(4,5)9-11(13(10)18)14(19)20-6/h9-10H,7-8H2,1-6H3.
What are the key properties of methyl 3,3-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxocyclohexene-1-carboxylate?
methyl 3,3-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxocyclohexene-1-carboxylate has a molecular weight of 296.36 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 134140622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).