methyl (1R)-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate

C13H18O5 — CID 135013916

IUPACmethyl (1R)-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)/C=C/C[C@]1(C(=O)OC)CCCC1=O
InChIInChI=1S/C13H18O5/c1-3-18-11(15)7-5-9-13(12(16)17-2)8-4-6-10(13)14/h5,7H,3-4,6,8-9H2,1-2H3/b7-5+/t13-/m1/s1
InChIKeyIAIMIKWGFOTDHU-VUDGCMKMSA-N
MW254.28 g/mol
LogP1.41
Rot. Bonds5

About methyl (1R)-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate

methyl (1R)-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate (PubChem CID 135013916) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl (1R)-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate
PubChem CID135013916
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namemethyl (1R)-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)/C=C/C[C@]1(C(=O)OC)CCCC1=O
InChIInChI=1S/C13H18O5/c1-3-18-11(15)7-5-9-13(12(16)17-2)8-4-6-10(13)14/h5,7H,3-4,6,8-9H2,1-2H3/b7-5+/t13-/m1/s1
InChIKeyIAIMIKWGFOTDHU-VUDGCMKMSA-N
XLogP1.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3,3-dimethyl-6-oxo-5-prop-2-enylcyclohexene-1-carboxylate
CID 101457798
Prop-2-enyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134145426
(3,3-Dimethyl-6-oxocyclohexen-1-yl)methyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134155473
(2E)-Methyl 5-(2'-methyl-1',3'-dioxocyclopent-2'-yl)-pent-2-enoate
CID 10331210
ethyl 1-[(E)-hept-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 14168350
Ethyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate
CID 134855551
(4,4-dimethyl-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate
CID 13490448
Allyl 1-methyl-2-oxo-5-(5-oxo-3-hexenyl)cyclopentanecarboxylate
CID 5781744
(5,5-Dimethyl-6-oxocyclohexen-1-yl)methyl acetate
CID 15139386
Prop-2-enyl 2-oxo-1-prop-2-enylcyclopentane-1-carboxylate
CID 67742459
ethyl (E)-4-(3-acetyl-2-oxooxolan-3-yl)but-2-enoate
CID 10537996
methyl 1-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 10564832

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate?
The IUPAC name of methyl (1R)-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate (CID 135013916) is methyl (1R)-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R)-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R)-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate is CCOC(=O)/C=C/C[C@]1(C(=O)OC)CCCC1=O.
What is the InChIKey of methyl (1R)-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate?
The InChIKey is IAIMIKWGFOTDHU-VUDGCMKMSA-N. The full InChI is InChI=1S/C13H18O5/c1-3-18-11(15)7-5-9-13(12(16)17-2)8-4-6-10(13)14/h5,7H,3-4,6,8-9H2,1-2H3/b7-5+/t13-/m1/s1.
What are the key properties of methyl (1R)-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate?
methyl (1R)-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate has a molecular weight of 254.28 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 135013916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).