diethyl (3R,4R)-2-[(1E)-4-methylpenta-1,3-dienyl]-4-(2-methylprop-1-enyl)-6-oxocyclohexene-1,3-dicarboxylate

C22H30O5 — CID 10643142

IUPACdiethyl (3R,4R)-2-[(1E)-4-methylpenta-1,3-dienyl]-4-(2-methylprop-1-enyl)-6-oxocyclohexene-1,3-dicarboxylate
SMILESCCOC(=O)C1=C(/C=C/C=C(C)C)[C@H](C(=O)OCC)[C@@H](C=C(C)C)CC1=O
InChIInChI=1S/C22H30O5/c1-7-26-21(24)19-16(12-15(5)6)13-18(23)20(22(25)27-8-2)17(19)11-9-10-14(3)4/h9-12,16,19H,7-8,13H2,1-6H3/b11-9+/t16-,19+/m0/s1
InChIKeyVBJKFCLKMHZCCP-XABOCNADSA-N
MW374.48 g/mol
LogP4.10
Rot. Bonds7

About diethyl (3R,4R)-2-[(1E)-4-methylpenta-1,3-dienyl]-4-(2-methylprop-1-enyl)-6-oxocyclohexene-1,3-dicarboxylate

diethyl (3R,4R)-2-[(1E)-4-methylpenta-1,3-dienyl]-4-(2-methylprop-1-enyl)-6-oxocyclohexene-1,3-dicarboxylate (PubChem CID 10643142) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is diethyl (3R,4R)-2-[(1E)-4-methylpenta-1,3-dienyl]-4-(2-methylprop-1-enyl)-6-oxocyclohexene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R,4R)-2-[(1E)-4-methylpenta-1,3-dienyl]-4-(2-methylprop-1-enyl)-6-oxocyclohexene-1,3-dicarboxylate
PubChem CID10643142
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Namediethyl (3R,4R)-2-[(1E)-4-methylpenta-1,3-dienyl]-4-(2-methylprop-1-enyl)-6-oxocyclohexene-1,3-dicarboxylate
SMILESCCOC(=O)C1=C(/C=C/C=C(C)C)[C@H](C(=O)OCC)[C@@H](C=C(C)C)CC1=O
InChIInChI=1S/C22H30O5/c1-7-26-21(24)19-16(12-15(5)6)13-18(23)20(22(25)27-8-2)17(19)11-9-10-14(3)4/h9-12,16,19H,7-8,13H2,1-6H3/b11-9+/t16-,19+/m0/s1
InChIKeyVBJKFCLKMHZCCP-XABOCNADSA-N
XLogP4.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,4-dimethyl-6-oxocyclohexene-1-carboxylate
CID 67159177
ethyl (1S,6S)-3-ethyl-2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 125485501
1-O-ethyl 3-O-methyl 2-methyl-5-oxocyclopentene-1,3-dicarboxylate
CID 131858485
ethyl 2-hydroxy-3,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 11790517
ethyl (3Z)-3-(dimethylaminomethylidene)-4-oxocyclopentane-1-carboxylate
CID 167468027
trans-ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 719276
cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 15253094
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
ethyl (1S,2R,3S)-2-ethyl-3-formyl-5-oxocyclopentane-1-carboxylate
CID 102324385
ethyl (3S,4S)-4-methyl-2-oxopyrrolidine-3-carboxylate
CID 165064993
ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249
lithium;ethyl 3,4-dimethylcyclopent-3-ene-1-carboxylate;chloride
CID 139342927

Frequently Asked Questions

What is the IUPAC name of diethyl (3R,4R)-2-[(1E)-4-methylpenta-1,3-dienyl]-4-(2-methylprop-1-enyl)-6-oxocyclohexene-1,3-dicarboxylate?
The IUPAC name of diethyl (3R,4R)-2-[(1E)-4-methylpenta-1,3-dienyl]-4-(2-methylprop-1-enyl)-6-oxocyclohexene-1,3-dicarboxylate (CID 10643142) is diethyl (3R,4R)-2-[(1E)-4-methylpenta-1,3-dienyl]-4-(2-methylprop-1-enyl)-6-oxocyclohexene-1,3-dicarboxylate.
What is the SMILES notation for diethyl (3R,4R)-2-[(1E)-4-methylpenta-1,3-dienyl]-4-(2-methylprop-1-enyl)-6-oxocyclohexene-1,3-dicarboxylate?
The canonical SMILES for diethyl (3R,4R)-2-[(1E)-4-methylpenta-1,3-dienyl]-4-(2-methylprop-1-enyl)-6-oxocyclohexene-1,3-dicarboxylate is CCOC(=O)C1=C(/C=C/C=C(C)C)[C@H](C(=O)OCC)[C@@H](C=C(C)C)CC1=O.
What is the InChIKey of diethyl (3R,4R)-2-[(1E)-4-methylpenta-1,3-dienyl]-4-(2-methylprop-1-enyl)-6-oxocyclohexene-1,3-dicarboxylate?
The InChIKey is VBJKFCLKMHZCCP-XABOCNADSA-N. The full InChI is InChI=1S/C22H30O5/c1-7-26-21(24)19-16(12-15(5)6)13-18(23)20(22(25)27-8-2)17(19)11-9-10-14(3)4/h9-12,16,19H,7-8,13H2,1-6H3/b11-9+/t16-,19+/m0/s1.
What are the key properties of diethyl (3R,4R)-2-[(1E)-4-methylpenta-1,3-dienyl]-4-(2-methylprop-1-enyl)-6-oxocyclohexene-1,3-dicarboxylate?
diethyl (3R,4R)-2-[(1E)-4-methylpenta-1,3-dienyl]-4-(2-methylprop-1-enyl)-6-oxocyclohexene-1,3-dicarboxylate has a molecular weight of 374.48 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R,4R)-2-[(1E)-4-methylpenta-1,3-dienyl]-4-(2-methylprop-1-enyl)-6-oxocyclohexene-1,3-dicarboxylate is sourced from PubChem (CID 10643142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).