ethyl 2-[[1-(2-ethoxycarbonylprop-2-enyl)-4,4-dimethyl-2,6-dioxocyclohexyl]methyl]prop-2-enoate

C20H28O6 — CID 18942603

IUPACethyl 2-[[1-(2-ethoxycarbonylprop-2-enyl)-4,4-dimethyl-2,6-dioxocyclohexyl]methyl]prop-2-enoate
SMILESC=C(CC1(CC(=C)C(=O)OCC)C(=O)CC(C)(C)CC1=O)C(=O)OCC
InChIInChI=1S/C20H28O6/c1-7-25-17(23)13(3)9-20(10-14(4)18(24)26-8-2)15(21)11-19(5,6)12-16(20)22/h3-4,7-12H2,1-2,5-6H3
InChIKeyASGZKUGORXUHCB-UHFFFAOYSA-N
MW364.44 g/mol
LogP2.95
Rot. Bonds8

About ethyl 2-[[1-(2-ethoxycarbonylprop-2-enyl)-4,4-dimethyl-2,6-dioxocyclohexyl]methyl]prop-2-enoate

ethyl 2-[[1-(2-ethoxycarbonylprop-2-enyl)-4,4-dimethyl-2,6-dioxocyclohexyl]methyl]prop-2-enoate (PubChem CID 18942603) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is ethyl 2-[[1-(2-ethoxycarbonylprop-2-enyl)-4,4-dimethyl-2,6-dioxocyclohexyl]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[1-(2-ethoxycarbonylprop-2-enyl)-4,4-dimethyl-2,6-dioxocyclohexyl]methyl]prop-2-enoate
PubChem CID18942603
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Nameethyl 2-[[1-(2-ethoxycarbonylprop-2-enyl)-4,4-dimethyl-2,6-dioxocyclohexyl]methyl]prop-2-enoate
SMILESC=C(CC1(CC(=C)C(=O)OCC)C(=O)CC(C)(C)CC1=O)C(=O)OCC
InChIInChI=1S/C20H28O6/c1-7-25-17(23)13(3)9-20(10-14(4)18(24)26-8-2)15(21)11-19(5,6)12-16(20)22/h3-4,7-12H2,1-2,5-6H3
InChIKeyASGZKUGORXUHCB-UHFFFAOYSA-N
XLogP2.95
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.95
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-[[1-(2-ethoxycarbonylprop-2-enyl)-4,4-dimethyl-2,6-dioxocyclohexyl]methyl]prop-2-enoate with MolForge

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Related Compounds

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CID 10420206
CID 10420206
CID 10869541
CID 10869541
CID 11108139
CID 11108139
CID 14665617
CID 14665617
CID 54762619
CID 54762619
CID 177554810
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CID 20162034
CID 20162034
CID 54057028
CID 54057028

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(2-ethoxycarbonylprop-2-enyl)-4,4-dimethyl-2,6-dioxocyclohexyl]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[1-(2-ethoxycarbonylprop-2-enyl)-4,4-dimethyl-2,6-dioxocyclohexyl]methyl]prop-2-enoate (CID 18942603) is ethyl 2-[[1-(2-ethoxycarbonylprop-2-enyl)-4,4-dimethyl-2,6-dioxocyclohexyl]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[1-(2-ethoxycarbonylprop-2-enyl)-4,4-dimethyl-2,6-dioxocyclohexyl]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[1-(2-ethoxycarbonylprop-2-enyl)-4,4-dimethyl-2,6-dioxocyclohexyl]methyl]prop-2-enoate is C=C(CC1(CC(=C)C(=O)OCC)C(=O)CC(C)(C)CC1=O)C(=O)OCC.
What is the InChIKey of ethyl 2-[[1-(2-ethoxycarbonylprop-2-enyl)-4,4-dimethyl-2,6-dioxocyclohexyl]methyl]prop-2-enoate?
The InChIKey is ASGZKUGORXUHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O6/c1-7-25-17(23)13(3)9-20(10-14(4)18(24)26-8-2)15(21)11-19(5,6)12-16(20)22/h3-4,7-12H2,1-2,5-6H3.
What are the key properties of ethyl 2-[[1-(2-ethoxycarbonylprop-2-enyl)-4,4-dimethyl-2,6-dioxocyclohexyl]methyl]prop-2-enoate?
ethyl 2-[[1-(2-ethoxycarbonylprop-2-enyl)-4,4-dimethyl-2,6-dioxocyclohexyl]methyl]prop-2-enoate has a molecular weight of 364.44 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(2-ethoxycarbonylprop-2-enyl)-4,4-dimethyl-2,6-dioxocyclohexyl]methyl]prop-2-enoate is sourced from PubChem (CID 18942603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).