dimethyl 4-[(1E)-4-methylpenta-1,3-dienyl]-2-(2-methylprop-1-enyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate

C20H26O5 — CID 11313994

IUPACdimethyl 4-[(1E)-4-methylpenta-1,3-dienyl]-2-(2-methylprop-1-enyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate
SMILESCOC(=O)C1C(=O)C=C(/C=C/C=C(C)C)C(C(=O)OC)C1C=C(C)C
InChIInChI=1S/C20H26O5/c1-12(2)8-7-9-14-11-16(21)18(20(23)25-6)15(10-13(3)4)17(14)19(22)24-5/h7-11,15,17-18H,1-6H3/b9-7+
InChIKeyXODDPXVOOPVBTB-VQHVLOKHSA-N
MW346.42 g/mol
LogP3.18
Rot. Bonds5

About dimethyl 4-[(1E)-4-methylpenta-1,3-dienyl]-2-(2-methylprop-1-enyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate

dimethyl 4-[(1E)-4-methylpenta-1,3-dienyl]-2-(2-methylprop-1-enyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate (PubChem CID 11313994) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is dimethyl 4-[(1E)-4-methylpenta-1,3-dienyl]-2-(2-methylprop-1-enyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[(1E)-4-methylpenta-1,3-dienyl]-2-(2-methylprop-1-enyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate
PubChem CID11313994
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Namedimethyl 4-[(1E)-4-methylpenta-1,3-dienyl]-2-(2-methylprop-1-enyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate
SMILESCOC(=O)C1C(=O)C=C(/C=C/C=C(C)C)C(C(=O)OC)C1C=C(C)C
InChIInChI=1S/C20H26O5/c1-12(2)8-7-9-14-11-16(21)18(20(23)25-6)15(10-13(3)4)17(14)19(22)24-5/h7-11,15,17-18H,1-6H3/b9-7+
InChIKeyXODDPXVOOPVBTB-VQHVLOKHSA-N
XLogP3.18
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-(2-methylprop-1-enyl)cyclopropane-1,2-dicarboxylate
CID 564431
methyl (1S,6R)-6-methyl-2-oxo-4-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 10331721
cis-methyl (1R,2S)-2-ethenyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 134855021
cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 10965156
diethyl (3R,4R)-2-[(1E)-4-methylpenta-1,3-dienyl]-4-(2-methylprop-1-enyl)-6-oxocyclohexene-1,3-dicarboxylate
CID 10643142
methyl (2Z)-5-methylhexa-2,4-dienoate
CID 23246793
trimethyl (1S,6aR)-2-oxo-1,4,6,6a-tetrahydropentalene-1,5,5-tricarboxylate
CID 100968315
(5-acetyloxy-4-oxo-2-prop-1-enylcyclopent-2-en-1-yl) acetate
CID 75168992
methyl 3-oxofuran-2-carboxylate
CID 141008195
cis-methyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 11040926
methyl (1S)-3-methyl-2,5-dioxocyclopent-3-ene-1-carboxylate
CID 124708334
dimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate
CID 98538878

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[(1E)-4-methylpenta-1,3-dienyl]-2-(2-methylprop-1-enyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate?
The IUPAC name of dimethyl 4-[(1E)-4-methylpenta-1,3-dienyl]-2-(2-methylprop-1-enyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate (CID 11313994) is dimethyl 4-[(1E)-4-methylpenta-1,3-dienyl]-2-(2-methylprop-1-enyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-[(1E)-4-methylpenta-1,3-dienyl]-2-(2-methylprop-1-enyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 4-[(1E)-4-methylpenta-1,3-dienyl]-2-(2-methylprop-1-enyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate is COC(=O)C1C(=O)C=C(/C=C/C=C(C)C)C(C(=O)OC)C1C=C(C)C.
What is the InChIKey of dimethyl 4-[(1E)-4-methylpenta-1,3-dienyl]-2-(2-methylprop-1-enyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate?
The InChIKey is XODDPXVOOPVBTB-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H26O5/c1-12(2)8-7-9-14-11-16(21)18(20(23)25-6)15(10-13(3)4)17(14)19(22)24-5/h7-11,15,17-18H,1-6H3/b9-7+.
What are the key properties of dimethyl 4-[(1E)-4-methylpenta-1,3-dienyl]-2-(2-methylprop-1-enyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate?
dimethyl 4-[(1E)-4-methylpenta-1,3-dienyl]-2-(2-methylprop-1-enyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate has a molecular weight of 346.42 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[(1E)-4-methylpenta-1,3-dienyl]-2-(2-methylprop-1-enyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate is sourced from PubChem (CID 11313994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).