methyl (E)-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate

C12H16O4 — CID 10331210

IUPACmethyl (E)-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate
SMILESCOC(=O)/C=C/CCC1(C)C(=O)CCC1=O
InChIInChI=1S/C12H16O4/c1-12(9(13)6-7-10(12)14)8-4-3-5-11(15)16-2/h3,5H,4,6-8H2,1-2H3/b5-3+
InChIKeyYKLWTPZFHBDQIO-HWKANZROSA-N
MW224.26 g/mol
LogP1.43
Rot. Bonds4

About methyl (E)-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate

methyl (E)-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate (PubChem CID 10331210) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl (E)-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate
PubChem CID10331210
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl (E)-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate
SMILESCOC(=O)/C=C/CCC1(C)C(=O)CCC1=O
InChIInChI=1S/C12H16O4/c1-12(9(13)6-7-10(12)14)8-4-3-5-11(15)16-2/h3,5H,4,6-8H2,1-2H3/b5-3+
InChIKeyYKLWTPZFHBDQIO-HWKANZROSA-N
XLogP1.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-5-(2-oxocyclopentyl)pent-2-enoate
CID 10241777
(2Z/E)-Methyl 2-bromo-5-(2'-methyl-1',3'-dioxocyclopent-2'-yl)-pent-2-enoate
CID 85366182
methyl 1-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 10564832
methyl 1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 10777311
ethyl (E)-4-(1-acetyl-2-oxocyclopentyl)but-2-enoate
CID 10799943
ethyl (E)-4-oxo-4-[(1R)-1,2,2-trimethylcyclopentyl]but-2-enoate
CID 11299398
methyl (E)-7-(1,2-dimethyl-4-oxocyclopent-2-en-1-yl)-4,4-dimethylhept-2-enoate
CID 11832757
methyl 1-[(E)-5-methoxy-5-oxopent-3-enyl]-2-oxocyclopentane-1-carboxylate
CID 13032721
methyl (2Z)-(2-acetyl-2-methylcyclopentylidene)ethanoate
CID 13429437
tert-butyl (E)-5-(1-methyl-2,7-dioxocycloheptyl)pent-2-enoate
CID 25258078
methyl (E)-5-[(1R)-1-ethenyl-2-oxocyclobutyl]pent-2-enoate
CID 44190004
methyl (1R)-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 135013916

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate?
The IUPAC name of methyl (E)-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate (CID 10331210) is methyl (E)-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate.
What is the SMILES notation for methyl (E)-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate?
The canonical SMILES for methyl (E)-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate is COC(=O)/C=C/CCC1(C)C(=O)CCC1=O.
What is the InChIKey of methyl (E)-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate?
The InChIKey is YKLWTPZFHBDQIO-HWKANZROSA-N. The full InChI is InChI=1S/C12H16O4/c1-12(9(13)6-7-10(12)14)8-4-3-5-11(15)16-2/h3,5H,4,6-8H2,1-2H3/b5-3+.
What are the key properties of methyl (E)-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate?
methyl (E)-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate has a molecular weight of 224.26 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate is sourced from PubChem (CID 10331210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).