ethyl (E,6E)-6-[(2S)-2-(2-ethoxy-2-oxoethyl)-3,3-dimethyl-4-oxocyclohexylidene]-4,4-dimethyl-5-oxohex-2-enoate

C22H32O6 — CID 146168638

IUPACethyl (E,6E)-6-[(2S)-2-(2-ethoxy-2-oxoethyl)-3,3-dimethyl-4-oxocyclohexylidene]-4,4-dimethyl-5-oxohex-2-enoate
SMILESCCOC(=O)/C=C/C(C)(C)C(=O)/C=C1\CCC(=O)C(C)(C)[C@H]1CC(=O)OCC
InChIInChI=1S/C22H32O6/c1-7-27-19(25)11-12-21(3,4)18(24)13-15-9-10-17(23)22(5,6)16(15)14-20(26)28-8-2/h11-13,16H,7-10,14H2,1-6H3/b12-11+,15-13+/t16-/m0/s1
InChIKeyZDCZTEDORYXHPN-NSXHCLEGSA-N
MW392.49 g/mol
LogP3.59
Rot. Bonds8

About ethyl (E,6E)-6-[(2S)-2-(2-ethoxy-2-oxoethyl)-3,3-dimethyl-4-oxocyclohexylidene]-4,4-dimethyl-5-oxohex-2-enoate

ethyl (E,6E)-6-[(2S)-2-(2-ethoxy-2-oxoethyl)-3,3-dimethyl-4-oxocyclohexylidene]-4,4-dimethyl-5-oxohex-2-enoate (PubChem CID 146168638) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is ethyl (E,6E)-6-[(2S)-2-(2-ethoxy-2-oxoethyl)-3,3-dimethyl-4-oxocyclohexylidene]-4,4-dimethyl-5-oxohex-2-enoate.

Molecular Properties

Compound Nameethyl (E,6E)-6-[(2S)-2-(2-ethoxy-2-oxoethyl)-3,3-dimethyl-4-oxocyclohexylidene]-4,4-dimethyl-5-oxohex-2-enoate
PubChem CID146168638
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Nameethyl (E,6E)-6-[(2S)-2-(2-ethoxy-2-oxoethyl)-3,3-dimethyl-4-oxocyclohexylidene]-4,4-dimethyl-5-oxohex-2-enoate
SMILESCCOC(=O)/C=C/C(C)(C)C(=O)/C=C1\CCC(=O)C(C)(C)[C@H]1CC(=O)OCC
InChIInChI=1S/C22H32O6/c1-7-27-19(25)11-12-21(3,4)18(24)13-15-9-10-17(23)22(5,6)16(15)14-20(26)28-8-2/h11-13,16H,7-10,14H2,1-6H3/b12-11+,15-13+/t16-/m0/s1
InChIKeyZDCZTEDORYXHPN-NSXHCLEGSA-N
XLogP3.59
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E,6E)-6-[(2S)-2-(2-ethoxy-2-oxoethyl)-3,3-dimethyl-4-oxocyclohexylidene]-4,4-dimethyl-5-oxohex-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

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CID 162109762
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CID 140559738
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CID 54252815
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CID 11298268
ethyl 2-(1,4-dioxospiro[4.5]decan-10-yl)acetate
CID 101195037
(1R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 67527424
ethyl 2-cyclobutylideneacetate
CID 15724666
ethyl (2E)-2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)cyclopentylidene]acetate
CID 177463101
ethyl (2E)-2-[(2E)-2-(2-ethoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10944902
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CID 137371720

Frequently Asked Questions

What is the IUPAC name of ethyl (E,6E)-6-[(2S)-2-(2-ethoxy-2-oxoethyl)-3,3-dimethyl-4-oxocyclohexylidene]-4,4-dimethyl-5-oxohex-2-enoate?
The IUPAC name of ethyl (E,6E)-6-[(2S)-2-(2-ethoxy-2-oxoethyl)-3,3-dimethyl-4-oxocyclohexylidene]-4,4-dimethyl-5-oxohex-2-enoate (CID 146168638) is ethyl (E,6E)-6-[(2S)-2-(2-ethoxy-2-oxoethyl)-3,3-dimethyl-4-oxocyclohexylidene]-4,4-dimethyl-5-oxohex-2-enoate.
What is the SMILES notation for ethyl (E,6E)-6-[(2S)-2-(2-ethoxy-2-oxoethyl)-3,3-dimethyl-4-oxocyclohexylidene]-4,4-dimethyl-5-oxohex-2-enoate?
The canonical SMILES for ethyl (E,6E)-6-[(2S)-2-(2-ethoxy-2-oxoethyl)-3,3-dimethyl-4-oxocyclohexylidene]-4,4-dimethyl-5-oxohex-2-enoate is CCOC(=O)/C=C/C(C)(C)C(=O)/C=C1\CCC(=O)C(C)(C)[C@H]1CC(=O)OCC.
What is the InChIKey of ethyl (E,6E)-6-[(2S)-2-(2-ethoxy-2-oxoethyl)-3,3-dimethyl-4-oxocyclohexylidene]-4,4-dimethyl-5-oxohex-2-enoate?
The InChIKey is ZDCZTEDORYXHPN-NSXHCLEGSA-N. The full InChI is InChI=1S/C22H32O6/c1-7-27-19(25)11-12-21(3,4)18(24)13-15-9-10-17(23)22(5,6)16(15)14-20(26)28-8-2/h11-13,16H,7-10,14H2,1-6H3/b12-11+,15-13+/t16-/m0/s1.
What are the key properties of ethyl (E,6E)-6-[(2S)-2-(2-ethoxy-2-oxoethyl)-3,3-dimethyl-4-oxocyclohexylidene]-4,4-dimethyl-5-oxohex-2-enoate?
ethyl (E,6E)-6-[(2S)-2-(2-ethoxy-2-oxoethyl)-3,3-dimethyl-4-oxocyclohexylidene]-4,4-dimethyl-5-oxohex-2-enoate has a molecular weight of 392.49 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,6E)-6-[(2S)-2-(2-ethoxy-2-oxoethyl)-3,3-dimethyl-4-oxocyclohexylidene]-4,4-dimethyl-5-oxohex-2-enoate is sourced from PubChem (CID 146168638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).