diethyl 2-[[(1S,2R)-2-formyl-5-oxocyclopentyl]methyl]-2-(3-methylbut-2-enyl)propanedioate

C19H28O6 — CID 134867059

IUPACdiethyl 2-[[(1S,2R)-2-formyl-5-oxocyclopentyl]methyl]-2-(3-methylbut-2-enyl)propanedioate
SMILESCCOC(=O)C(CC=C(C)C)(C[C@@H]1C(=O)CC[C@H]1C=O)C(=O)OCC
InChIInChI=1S/C19H28O6/c1-5-24-17(22)19(10-9-13(3)4,18(23)25-6-2)11-15-14(12-20)7-8-16(15)21/h9,12,14-15H,5-8,10-11H2,1-4H3/t14-,15-/m0/s1
InChIKeyNSIQQEACGBVBPY-GJZGRUSLSA-N
MW352.43 g/mol
LogP2.64
Rot. Bonds9

About diethyl 2-[[(1S,2R)-2-formyl-5-oxocyclopentyl]methyl]-2-(3-methylbut-2-enyl)propanedioate

diethyl 2-[[(1S,2R)-2-formyl-5-oxocyclopentyl]methyl]-2-(3-methylbut-2-enyl)propanedioate (PubChem CID 134867059) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is diethyl 2-[[(1S,2R)-2-formyl-5-oxocyclopentyl]methyl]-2-(3-methylbut-2-enyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(1S,2R)-2-formyl-5-oxocyclopentyl]methyl]-2-(3-methylbut-2-enyl)propanedioate
PubChem CID134867059
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Namediethyl 2-[[(1S,2R)-2-formyl-5-oxocyclopentyl]methyl]-2-(3-methylbut-2-enyl)propanedioate
SMILESCCOC(=O)C(CC=C(C)C)(C[C@@H]1C(=O)CC[C@H]1C=O)C(=O)OCC
InChIInChI=1S/C19H28O6/c1-5-24-17(22)19(10-9-13(3)4,18(23)25-6-2)11-15-14(12-20)7-8-16(15)21/h9,12,14-15H,5-8,10-11H2,1-4H3/t14-,15-/m0/s1
InChIKeyNSIQQEACGBVBPY-GJZGRUSLSA-N
XLogP2.64
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trans-methyl (1S,2R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate
CID 10492005
trans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate
CID 11011395
diethyl 2-[[(1S,2S)-2-ethenyl-5-oxocyclopentyl]methyl]propanedioate
CID 11208316
diethyl (2R)-2-ethenyl-3-propan-2-ylidenecyclopentane-1,1-dicarboxylate
CID 11630536
trimethyl(10E,12E)-cis-bicyclo[12.3.0] heptadeca10,12-diene-4,17-dione-1,8,8-tricarboxylate
CID 15193894
trans-diethyl (3R,4R)-3-[(1E)-4-methylpenta-1,3-dienyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate
CID 15327124
diethyl (3aS,8aS)-4-methylidene-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate
CID 101431173
diethyl (3aR,4Z,9aR)-3-methylidene-3a,6,7,8,9,9a-hexahydro-2H-cyclopenta[8]annulene-1,1-dicarboxylate
CID 101770025
diethyl 2-[[(1S,2R)-2-(1,2-diacetyloxyethyl)-5-oxocyclopentyl]methyl]-2-(3-methylbut-2-enyl)propanedioate
CID 134867414
diethyl (3aS,4Z,7aR)-4-ethylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate
CID 135068045
Methyl(10E)-trans-bicyclo[12.3.0]heptadeca-7-ylidene-10-methyl-10-ene-4,17-dione-1-carboxylate
CID 139054685
trimethyl(10E,12Z)-trans-bicyclo[12.3.0] heptadeca10,12-diene-4,17-dione-1,8,8-tricarboxylate
CID 139055110

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(1S,2R)-2-formyl-5-oxocyclopentyl]methyl]-2-(3-methylbut-2-enyl)propanedioate?
The IUPAC name of diethyl 2-[[(1S,2R)-2-formyl-5-oxocyclopentyl]methyl]-2-(3-methylbut-2-enyl)propanedioate (CID 134867059) is diethyl 2-[[(1S,2R)-2-formyl-5-oxocyclopentyl]methyl]-2-(3-methylbut-2-enyl)propanedioate.
What is the SMILES notation for diethyl 2-[[(1S,2R)-2-formyl-5-oxocyclopentyl]methyl]-2-(3-methylbut-2-enyl)propanedioate?
The canonical SMILES for diethyl 2-[[(1S,2R)-2-formyl-5-oxocyclopentyl]methyl]-2-(3-methylbut-2-enyl)propanedioate is CCOC(=O)C(CC=C(C)C)(C[C@@H]1C(=O)CC[C@H]1C=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(1S,2R)-2-formyl-5-oxocyclopentyl]methyl]-2-(3-methylbut-2-enyl)propanedioate?
The InChIKey is NSIQQEACGBVBPY-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H28O6/c1-5-24-17(22)19(10-9-13(3)4,18(23)25-6-2)11-15-14(12-20)7-8-16(15)21/h9,12,14-15H,5-8,10-11H2,1-4H3/t14-,15-/m0/s1.
What are the key properties of diethyl 2-[[(1S,2R)-2-formyl-5-oxocyclopentyl]methyl]-2-(3-methylbut-2-enyl)propanedioate?
diethyl 2-[[(1S,2R)-2-formyl-5-oxocyclopentyl]methyl]-2-(3-methylbut-2-enyl)propanedioate has a molecular weight of 352.43 g/mol, XLogP of 2.64, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(1S,2R)-2-formyl-5-oxocyclopentyl]methyl]-2-(3-methylbut-2-enyl)propanedioate is sourced from PubChem (CID 134867059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).