ethyl (E)-2,4-dioxo-6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-5-enoate

C17H24O4 — CID 71451467

IUPACethyl (E)-2,4-dioxo-6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-5-enoate
SMILESCCOC(=O)C(=O)CC(=O)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C17H24O4/c1-5-21-16(20)15(19)11-13(18)8-9-14-12(2)7-6-10-17(14,3)4/h7-9,14H,5-6,10-11H2,1-4H3/b9-8+
InChIKeyLHFLNCLIEZNYTR-CMDGGOBGSA-N
MW292.38 g/mol
LogP3.02
Rot. Bonds6

About ethyl (E)-2,4-dioxo-6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-5-enoate

ethyl (E)-2,4-dioxo-6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-5-enoate (PubChem CID 71451467) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is ethyl (E)-2,4-dioxo-6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-5-enoate.

Molecular Properties

Compound Nameethyl (E)-2,4-dioxo-6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-5-enoate
PubChem CID71451467
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Nameethyl (E)-2,4-dioxo-6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-5-enoate
SMILESCCOC(=O)C(=O)CC(=O)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C17H24O4/c1-5-21-16(20)15(19)11-13(18)8-9-14-12(2)7-6-10-17(14,3)4/h7-9,14H,5-6,10-11H2,1-4H3/b9-8+
InChIKeyLHFLNCLIEZNYTR-CMDGGOBGSA-N
XLogP3.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-2,4-dioxo-6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 8-acetoxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 72945345
[3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] 4-oxopentanoate
CID 58611821
[4-[(E)-but-1-enyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate
CID 58988318
[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylhepta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate
CID 59641663
[3,5,5-trimethyl-4-[(1E,3E)-3-methylpenta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate
CID 59641665
[3,5,5-trimethyl-4-[(1E,3E)-3-methylhexa-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate
CID 59644567
[3,5,5-trimethyl-4-[(1E)-3-methylbuta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate
CID 59644580
Ethyl 2-(3-methyl-2-oxocyclohex-3-en-1-yl)-2-oxoacetate
CID 117956547
Ethyl 2-oxo-2-(3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl)acetate
CID 117956548
Ethyl 2-oxo-2-(3,6,6-trimethyl-2-oxocyclohex-3-en-1-yl)acetate
CID 117956549
ethyl (E)-2,4-dioxo-6-(2,6,6-trimethylcyclohexen-1-yl)hex-5-enoate
CID 9994477
ethyl (4S,4aR)-8-hydroxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 10958056

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2,4-dioxo-6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-5-enoate?
The IUPAC name of ethyl (E)-2,4-dioxo-6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-5-enoate (CID 71451467) is ethyl (E)-2,4-dioxo-6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-5-enoate.
What is the SMILES notation for ethyl (E)-2,4-dioxo-6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-5-enoate?
The canonical SMILES for ethyl (E)-2,4-dioxo-6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-5-enoate is CCOC(=O)C(=O)CC(=O)/C=C/C1C(C)=CCCC1(C)C.
What is the InChIKey of ethyl (E)-2,4-dioxo-6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-5-enoate?
The InChIKey is LHFLNCLIEZNYTR-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H24O4/c1-5-21-16(20)15(19)11-13(18)8-9-14-12(2)7-6-10-17(14,3)4/h7-9,14H,5-6,10-11H2,1-4H3/b9-8+.
What are the key properties of ethyl (E)-2,4-dioxo-6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-5-enoate?
ethyl (E)-2,4-dioxo-6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-5-enoate has a molecular weight of 292.38 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2,4-dioxo-6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-5-enoate is sourced from PubChem (CID 71451467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).