ethyl 2,2-dimethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-4,6-dioxocyclohexane-1-carboxylate

C19H28O6 — CID 11667502

IUPACethyl 2,2-dimethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-4,6-dioxocyclohexane-1-carboxylate
SMILESC=C(CC1C(=O)CC(C)(C)C(C(=O)OCC)C1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C19H28O6/c1-8-24-17(23)14-15(21)12(13(20)10-19(14,6)7)9-11(2)16(22)25-18(3,4)5/h12,14H,2,8-10H2,1,3-7H3
InChIKeyMKPGMNQHNJPFCI-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.64
Rot. Bonds5

About ethyl 2,2-dimethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-4,6-dioxocyclohexane-1-carboxylate

ethyl 2,2-dimethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-4,6-dioxocyclohexane-1-carboxylate (PubChem CID 11667502) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-4,6-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-4,6-dioxocyclohexane-1-carboxylate
PubChem CID11667502
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Nameethyl 2,2-dimethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-4,6-dioxocyclohexane-1-carboxylate
SMILESC=C(CC1C(=O)CC(C)(C)C(C(=O)OCC)C1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C19H28O6/c1-8-24-17(23)14-15(21)12(13(20)10-19(14,6)7)9-11(2)16(22)25-18(3,4)5/h12,14H,2,8-10H2,1,3-7H3
InChIKeyMKPGMNQHNJPFCI-UHFFFAOYSA-N
XLogP2.64
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2,2-dimethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-4,6-dioxocyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Chapecoderin A
CID 10246301
4-[3-oxo-3-[1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]propyl]-2H-furan-5-one
CID 163080773
methyl 2-[(1R,2S,3S,4R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate
CID 14562411
Diethyl 6-methylidene-7-oxo-1,2,3,3a,5,7a-hexahydroindene-4,4-dicarboxylate
CID 14949844
methyl 2-[(1R,4R)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]prop-2-enoate
CID 163048556
Ethyl 2-[(5-methyl-2-oxocyclohexyl)methyl]prop-2-enoate
CID 177554810
Ethyl 2-[[1-(2-ethoxycarbonylprop-2-enyl)-4,4-dimethyl-2,6-dioxocyclohexyl]methyl]prop-2-enoate
CID 18942603
3-(2,2,5-Trimethyl-4,6-dioxo-5-silylcyclohexyl)propyl 2-methylprop-2-enoate
CID 123911493
Tert-butyl 2-[3-(3-methyl-5-methylidenecyclohexyl)propanoyloxymethyl]prop-2-enoate
CID 130346661
ethyl 2-[(1S,4S)-4-methyl-3-oxocyclohexyl]prop-2-enoate
CID 131972094
[3-(3-Ethyl-5-methylidenecyclohexyl)-3-oxopropyl] 2-methylprop-2-enoate
CID 134267793
ethyl 2-[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]-4,6-dioxo-2-propylcyclohexane-1-carboxylate
CID 139425403

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-4,6-dioxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 2,2-dimethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-4,6-dioxocyclohexane-1-carboxylate (CID 11667502) is ethyl 2,2-dimethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-4,6-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2,2-dimethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-4,6-dioxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2,2-dimethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-4,6-dioxocyclohexane-1-carboxylate is C=C(CC1C(=O)CC(C)(C)C(C(=O)OCC)C1=O)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2,2-dimethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-4,6-dioxocyclohexane-1-carboxylate?
The InChIKey is MKPGMNQHNJPFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O6/c1-8-24-17(23)14-15(21)12(13(20)10-19(14,6)7)9-11(2)16(22)25-18(3,4)5/h12,14H,2,8-10H2,1,3-7H3.
What are the key properties of ethyl 2,2-dimethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-4,6-dioxocyclohexane-1-carboxylate?
ethyl 2,2-dimethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-4,6-dioxocyclohexane-1-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-4,6-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 11667502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).