4-O-tert-butyl 1-O-(2,2-dimethyl-5-oxocyclopentyl) (E)-but-2-enedioate;4-O-(2,2-dimethyl-5-oxocyclopentyl) 1-O-ethyl (E)-but-2-enedioate;4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate;4-O-[(1S)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate;4-O-(2,2-dimethyl-5-oxocyclopentyl) 1-O-methyl (E)-but-2-enedioate;1-O-(2,2-dimethyl-5-oxocyclopentyl) 4-O-propan-2-yl (E)-but-2-enedioate

C78H108O30 — CID 159267106

IUPAC4-O-tert-butyl 1-O-(2,2-dimethyl-5-oxocyclopentyl) (E)-but-2-enedioate;4-O-(2,2-dimethyl-5-oxocyclopentyl) 1-O-ethyl (E)-but-2-enedioate;4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate;4-O-[(1S)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate;4-O-(2,2-dimethyl-5-oxocyclopentyl) 1-O-methyl (E)-but-2-enedioate;1-O-(2,2-dimethyl-5-oxocyclopentyl) 4-O-propan-2-yl (E)-but-2-enedioate
SMILESCC(C)(C)OC(=O)/C=C/C(=O)OC1C(=O)CCC1(C)C.CC(C)OC(=O)/C=C/C(=O)OC1C(=O)CCC1(C)C.CCOC(=O)/C=C/C(=O)OC1C(=O)CCC1(C)C.COC(=O)/C=C/C(=O)OC1C(=O)CCC1(C)C.COC(=O)/C=C/C(=O)O[C@@H]1C(=O)CCC1(C)C.COC(=O)/C=C/C(=O)O[C@H]1C(=O)CCC1(C)C
InChIInChI=1S/C15H22O5.C14H20O5.C13H18O5.3C12H16O5/c1-14(2,3)20-12(18)7-6-11(17)19-13-10(16)8-9-15(13,4)5;1-9(2)18-11(16)5-6-12(17)19-13-10(15)7-8-14(13,3)4;1-4-17-10(15)5-6-11(16)18-12-9(14)7-8-13(12,2)3;3*1-12(2)7-6-8(13)11(12)17-10(15)5-4-9(14)16-3/h6-7,13H,8-9H2,1-5H3;5-6,9,13H,7-8H2,1-4H3;5-6,12H,4,7-8H2,1-3H3;3*4-5,11H,6-7H2,1-3H3/b7-6+;2*6-5+;3*5-4+/t;;;2*11-;/m...10./s1
InChIKeyKXGAVZBXNIYAOY-AEFXGHQBSA-N
MW1525.69 g/mol
LogP8.44
Rot. Bonds20

About 4-O-tert-butyl 1-O-(2,2-dimethyl-5-oxocyclopentyl) (E)-but-2-enedioate;4-O-(2,2-dimethyl-5-oxocyclopentyl) 1-O-ethyl (E)-but-2-enedioate;4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate;4-O-[(1S)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate;4-O-(2,2-dimethyl-5-oxocyclopentyl) 1-O-methyl (E)-but-2-enedioate;1-O-(2,2-dimethyl-5-oxocyclopentyl) 4-O-propan-2-yl (E)-but-2-enedioate

4-O-tert-butyl 1-O-(2,2-dimethyl-5-oxocyclopentyl) (E)-but-2-enedioate;4-O-(2,2-dimethyl-5-oxocyclopentyl) 1-O-ethyl (E)-but-2-enedioate;4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate;4-O-[(1S)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate;4-O-(2,2-dimethyl-5-oxocyclopentyl) 1-O-methyl (E)-but-2-enedioate;1-O-(2,2-dimethyl-5-oxocyclopentyl) 4-O-propan-2-yl (E)-but-2-enedioate (PubChem CID 159267106) has the molecular formula C78H108O30 and a molecular weight of 1525.69 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-(2,2-dimethyl-5-oxocyclopentyl) (E)-but-2-enedioate;4-O-(2,2-dimethyl-5-oxocyclopentyl) 1-O-ethyl (E)-but-2-enedioate;4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate;4-O-[(1S)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate;4-O-(2,2-dimethyl-5-oxocyclopentyl) 1-O-methyl (E)-but-2-enedioate;1-O-(2,2-dimethyl-5-oxocyclopentyl) 4-O-propan-2-yl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-(2,2-dimethyl-5-oxocyclopentyl) (E)-but-2-enedioate;4-O-(2,2-dimethyl-5-oxocyclopentyl) 1-O-ethyl (E)-but-2-enedioate;4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate;4-O-[(1S)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate;4-O-(2,2-dimethyl-5-oxocyclopentyl) 1-O-methyl (E)-but-2-enedioate;1-O-(2,2-dimethyl-5-oxocyclopentyl) 4-O-propan-2-yl (E)-but-2-enedioate
PubChem CID159267106
Molecular FormulaC78H108O30
Molecular Weight1525.69 g/mol
Exact Mass1524.69
IUPAC Name4-O-tert-butyl 1-O-(2,2-dimethyl-5-oxocyclopentyl) (E)-but-2-enedioate;4-O-(2,2-dimethyl-5-oxocyclopentyl) 1-O-ethyl (E)-but-2-enedioate;4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate;4-O-[(1S)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate;4-O-(2,2-dimethyl-5-oxocyclopentyl) 1-O-methyl (E)-but-2-enedioate;1-O-(2,2-dimethyl-5-oxocyclopentyl) 4-O-propan-2-yl (E)-but-2-enedioate
SMILESCC(C)(C)OC(=O)/C=C/C(=O)OC1C(=O)CCC1(C)C.CC(C)OC(=O)/C=C/C(=O)OC1C(=O)CCC1(C)C.CCOC(=O)/C=C/C(=O)OC1C(=O)CCC1(C)C.COC(=O)/C=C/C(=O)OC1C(=O)CCC1(C)C.COC(=O)/C=C/C(=O)O[C@@H]1C(=O)CCC1(C)C.COC(=O)/C=C/C(=O)O[C@H]1C(=O)CCC1(C)C
InChIInChI=1S/C15H22O5.C14H20O5.C13H18O5.3C12H16O5/c1-14(2,3)20-12(18)7-6-11(17)19-13-10(16)8-9-15(13,4)5;1-9(2)18-11(16)5-6-12(17)19-13-10(15)7-8-14(13,3)4;1-4-17-10(15)5-6-11(16)18-12-9(14)7-8-13(12,2)3;3*1-12(2)7-6-8(13)11(12)17-10(15)5-4-9(14)16-3/h6-7,13H,8-9H2,1-5H3;5-6,9,13H,7-8H2,1-4H3;5-6,12H,4,7-8H2,1-3H3;3*4-5,11H,6-7H2,1-3H3/b7-6+;2*6-5+;3*5-4+/t;;;2*11-;/m...10./s1
InChIKeyKXGAVZBXNIYAOY-AEFXGHQBSA-N
XLogP8.44
TPSA418.02 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds20
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001525.69
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-tert-butyl 1-O-(2,2-dimethyl-5-oxocyclopentyl) (E)-but-2-enedioate;4-O-(2,2-dimethyl-5-oxocyclopentyl) 1-O-ethyl (E)-but-2-enedioate;4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate;4-O-[(1S)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate;4-O-(2,2-dimethyl-5-oxocyclopentyl) 1-O-methyl (E)-but-2-enedioate;1-O-(2,2-dimethyl-5-oxocyclopentyl) 4-O-propan-2-yl (E)-but-2-enedioate with MolForge

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Launch Full Analysis

Related Compounds

4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate
CID 159267109
ditert-butyl (E)-but-2-enedioate;(E)-4-oxo-4-propan-2-yloxybut-2-enoate
CID 131747476
4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-ethyl (E)-but-2-enedioate
CID 122482350
4-O-benzyl 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;4-O-tert-butyl 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;1-O-ethyl 4-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;(E)-4-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethoxy]-4-oxobut-2-enoic acid;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-phenyl (E)-but-2-enedioate;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate;1-O-methyl 4-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate
CID 157475310
4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate;4-O-[2-[(E)-4-ethoxy-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate;4-O-[2-[(E)-4-(2-morpholin-4-ylethoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[2-[(E)-4-oxo-4-propan-2-yloxybut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 160835687
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
CID 87630975
4-O-(1-ethoxycarbonyloxyethyl) 1-O-methyl but-2-enedioate
CID 72529787
4-O-(2-aminopropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate
CID 174825122
ethyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 10084564
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458
butane;dipropan-2-yl (E)-but-2-enedioate
CID 90185025
ethyl (2S)-3-methyl-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(Z)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]butanoate
CID 102400365

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-(2,2-dimethyl-5-oxocyclopentyl) (E)-but-2-enedioate;4-O-(2,2-dimethyl-5-oxocyclopentyl) 1-O-ethyl (E)-but-2-enedioate;4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate;4-O-[(1S)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate;4-O-(2,2-dimethyl-5-oxocyclopentyl) 1-O-methyl (E)-but-2-enedioate;1-O-(2,2-dimethyl-5-oxocyclopentyl) 4-O-propan-2-yl (E)-but-2-enedioate?
The IUPAC name of 4-O-tert-butyl 1-O-(2,2-dimethyl-5-oxocyclopentyl) (E)-but-2-enedioate;4-O-(2,2-dimethyl-5-oxocyclopentyl) 1-O-ethyl (E)-but-2-enedioate;4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate;4-O-[(1S)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate;4-O-(2,2-dimethyl-5-oxocyclopentyl) 1-O-methyl (E)-but-2-enedioate;1-O-(2,2-dimethyl-5-oxocyclopentyl) 4-O-propan-2-yl (E)-but-2-enedioate (CID 159267106) is 4-O-tert-butyl 1-O-(2,2-dimethyl-5-oxocyclopentyl) (E)-but-2-enedioate;4-O-(2,2-dimethyl-5-oxocyclopentyl) 1-O-ethyl (E)-but-2-enedioate;4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate;4-O-[(1S)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate;4-O-(2,2-dimethyl-5-oxocyclopentyl) 1-O-methyl (E)-but-2-enedioate;1-O-(2,2-dimethyl-5-oxocyclopentyl) 4-O-propan-2-yl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-(2,2-dimethyl-5-oxocyclopentyl) (E)-but-2-enedioate;4-O-(2,2-dimethyl-5-oxocyclopentyl) 1-O-ethyl (E)-but-2-enedioate;4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate;4-O-[(1S)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate;4-O-(2,2-dimethyl-5-oxocyclopentyl) 1-O-methyl (E)-but-2-enedioate;1-O-(2,2-dimethyl-5-oxocyclopentyl) 4-O-propan-2-yl (E)-but-2-enedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-(2,2-dimethyl-5-oxocyclopentyl) (E)-but-2-enedioate;4-O-(2,2-dimethyl-5-oxocyclopentyl) 1-O-ethyl (E)-but-2-enedioate;4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate;4-O-[(1S)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate;4-O-(2,2-dimethyl-5-oxocyclopentyl) 1-O-methyl (E)-but-2-enedioate;1-O-(2,2-dimethyl-5-oxocyclopentyl) 4-O-propan-2-yl (E)-but-2-enedioate is CC(C)(C)OC(=O)/C=C/C(=O)OC1C(=O)CCC1(C)C.CC(C)OC(=O)/C=C/C(=O)OC1C(=O)CCC1(C)C.CCOC(=O)/C=C/C(=O)OC1C(=O)CCC1(C)C.COC(=O)/C=C/C(=O)OC1C(=O)CCC1(C)C.COC(=O)/C=C/C(=O)O[C@@H]1C(=O)CCC1(C)C.COC(=O)/C=C/C(=O)O[C@H]1C(=O)CCC1(C)C.
What is the InChIKey of 4-O-tert-butyl 1-O-(2,2-dimethyl-5-oxocyclopentyl) (E)-but-2-enedioate;4-O-(2,2-dimethyl-5-oxocyclopentyl) 1-O-ethyl (E)-but-2-enedioate;4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate;4-O-[(1S)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate;4-O-(2,2-dimethyl-5-oxocyclopentyl) 1-O-methyl (E)-but-2-enedioate;1-O-(2,2-dimethyl-5-oxocyclopentyl) 4-O-propan-2-yl (E)-but-2-enedioate?
The InChIKey is KXGAVZBXNIYAOY-AEFXGHQBSA-N. The full InChI is InChI=1S/C15H22O5.C14H20O5.C13H18O5.3C12H16O5/c1-14(2,3)20-12(18)7-6-11(17)19-13-10(16)8-9-15(13,4)5;1-9(2)18-11(16)5-6-12(17)19-13-10(15)7-8-14(13,3)4;1-4-17-10(15)5-6-11(16)18-12-9(14)7-8-13(12,2)3;3*1-12(2)7-6-8(13)11(12)17-10(15)5-4-9(14)16-3/h6-7,13H,8-9H2,1-5H3;5-6,9,13H,7-8H2,1-4H3;5-6,12H,4,7-8H2,1-3H3;3*4-5,11H,6-7H2,1-3H3/b7-6+;2*6-5+;3*5-4+/t;;;2*11-;/m...10./s1.
What are the key properties of 4-O-tert-butyl 1-O-(2,2-dimethyl-5-oxocyclopentyl) (E)-but-2-enedioate;4-O-(2,2-dimethyl-5-oxocyclopentyl) 1-O-ethyl (E)-but-2-enedioate;4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate;4-O-[(1S)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate;4-O-(2,2-dimethyl-5-oxocyclopentyl) 1-O-methyl (E)-but-2-enedioate;1-O-(2,2-dimethyl-5-oxocyclopentyl) 4-O-propan-2-yl (E)-but-2-enedioate?
4-O-tert-butyl 1-O-(2,2-dimethyl-5-oxocyclopentyl) (E)-but-2-enedioate;4-O-(2,2-dimethyl-5-oxocyclopentyl) 1-O-ethyl (E)-but-2-enedioate;4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate;4-O-[(1S)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate;4-O-(2,2-dimethyl-5-oxocyclopentyl) 1-O-methyl (E)-but-2-enedioate;1-O-(2,2-dimethyl-5-oxocyclopentyl) 4-O-propan-2-yl (E)-but-2-enedioate has a molecular weight of 1525.69 g/mol, XLogP of 8.44, 20 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-(2,2-dimethyl-5-oxocyclopentyl) (E)-but-2-enedioate;4-O-(2,2-dimethyl-5-oxocyclopentyl) 1-O-ethyl (E)-but-2-enedioate;4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate;4-O-[(1S)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate;4-O-(2,2-dimethyl-5-oxocyclopentyl) 1-O-methyl (E)-but-2-enedioate;1-O-(2,2-dimethyl-5-oxocyclopentyl) 4-O-propan-2-yl (E)-but-2-enedioate is sourced from PubChem (CID 159267106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).