4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate

C12H16O5 — CID 159267109

IUPAC4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)O[C@H]1C(=O)CCC1(C)C
InChIInChI=1S/C12H16O5/c1-12(2)7-6-8(13)11(12)17-10(15)5-4-9(14)16-3/h4-5,11H,6-7H2,1-3H3/b5-4+/t11-/m0/s1
InChIKeyMQSVYMZPWCDZAK-ZWNMCFTASA-N
MW240.25 g/mol
LogP1.02
Rot. Bonds3

About 4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate

4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 159267109) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID159267109
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)O[C@H]1C(=O)CCC1(C)C
InChIInChI=1S/C12H16O5/c1-12(2)7-6-8(13)11(12)17-10(15)5-4-9(14)16-3/h4-5,11H,6-7H2,1-3H3/b5-4+/t11-/m0/s1
InChIKeyMQSVYMZPWCDZAK-ZWNMCFTASA-N
XLogP1.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate with MolForge

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Related Compounds

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
methyl (E)-4-oxo-4-(1,2,2-trimethyl-5-oxocyclopentyl)but-2-enoate
CID 5370424
CID 160615105
CID 160615105
4-O-(2,5-dimethylcyclopentyl) 1-O-methyl (Z)-but-2-enedioate
CID 70390083
4-O-cyclopentyl 1-O-methyl (Z)-but-2-enedioate
CID 66902675
1-O-methyl 4-O-[(3S)-5-oxopyrrolidin-3-yl] (E)-but-2-enedioate
CID 122482302
methyl (E)-3-(1-methylcyclopropyl)prop-2-enoate
CID 171541170
4-O-(1-ethyl-5-oxopyrrolidin-2-yl) 1-O-methyl (E)-but-2-enedioate
CID 122480504
4-O-[(4R)-3,3-dimethyl-5,9,14,16,19-pentaoxo-1-oxa-13-thia-6,10-diazacyclononadec-4-yl] 1-O-methyl (E)-but-2-enedioate
CID 169316334
4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-ethyl (E)-but-2-enedioate
CID 122482350
1-O-methyl 4-O-[[(1S)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate
CID 122487297
methyl (E)-4-chloro-4-oxobut-2-enoate
CID 6536970

Frequently Asked Questions

What is the IUPAC name of 4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate (CID 159267109) is 4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)O[C@H]1C(=O)CCC1(C)C.
What is the InChIKey of 4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is MQSVYMZPWCDZAK-ZWNMCFTASA-N. The full InChI is InChI=1S/C12H16O5/c1-12(2)7-6-8(13)11(12)17-10(15)5-4-9(14)16-3/h4-5,11H,6-7H2,1-3H3/b5-4+/t11-/m0/s1.
What are the key properties of 4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 240.25 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 159267109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).