methyl 1-[(E)-5-methoxy-5-oxopent-3-enyl]-2-oxocyclopentane-1-carboxylate

C13H18O5 — CID 13032721

IUPACmethyl 1-[(E)-5-methoxy-5-oxopent-3-enyl]-2-oxocyclopentane-1-carboxylate
SMILESCOC(=O)/C=C/CCC1(C(=O)OC)CCCC1=O
InChIInChI=1S/C13H18O5/c1-17-11(15)7-3-4-8-13(12(16)18-2)9-5-6-10(13)14/h3,7H,4-6,8-9H2,1-2H3/b7-3+
InChIKeyRRFBCYYXNBPMQJ-XVNBXDOJSA-N
MW254.28 g/mol
LogP1.41
Rot. Bonds5

About methyl 1-[(E)-5-methoxy-5-oxopent-3-enyl]-2-oxocyclopentane-1-carboxylate

methyl 1-[(E)-5-methoxy-5-oxopent-3-enyl]-2-oxocyclopentane-1-carboxylate (PubChem CID 13032721) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl 1-[(E)-5-methoxy-5-oxopent-3-enyl]-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(E)-5-methoxy-5-oxopent-3-enyl]-2-oxocyclopentane-1-carboxylate
PubChem CID13032721
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namemethyl 1-[(E)-5-methoxy-5-oxopent-3-enyl]-2-oxocyclopentane-1-carboxylate
SMILESCOC(=O)/C=C/CCC1(C(=O)OC)CCCC1=O
InChIInChI=1S/C13H18O5/c1-17-11(15)7-3-4-8-13(12(16)18-2)9-5-6-10(13)14/h3,7H,4-6,8-9H2,1-2H3/b7-3+
InChIKeyRRFBCYYXNBPMQJ-XVNBXDOJSA-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 5-[(E)-4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-enyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134146462
Methyl 3,3-dimethyl-6-oxo-5-prop-2-enylcyclohexene-1-carboxylate
CID 101457798
methyl (Z)-5-(2-oxocyclopentyl)pent-2-enoate
CID 10241777
(2E)-Methyl 5-(2'-methyl-1',3'-dioxocyclopent-2'-yl)-pent-2-enoate
CID 10331210
Allyl 1-methyl-2-oxo-5-(5-oxo-3-hexenyl)cyclopentanecarboxylate
CID 5781744
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
methyl 1-[(2E)-4-methoxy-4-oxo-2-butenyl]-2-oxocyclohexanecarboxylate
CID 10901181
diethyl (E)-6-acetyl-6-methylhept-2-enedioate
CID 14491868
ethyl 1-[(E)-4-methoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate
CID 15316673
Ethyl 1-(4-acetyloxybut-2-enyl)-2-oxocyclopentane-1-carboxylate
CID 85280944

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(E)-5-methoxy-5-oxopent-3-enyl]-2-oxocyclopentane-1-carboxylate?
The IUPAC name of methyl 1-[(E)-5-methoxy-5-oxopent-3-enyl]-2-oxocyclopentane-1-carboxylate (CID 13032721) is methyl 1-[(E)-5-methoxy-5-oxopent-3-enyl]-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-[(E)-5-methoxy-5-oxopent-3-enyl]-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-[(E)-5-methoxy-5-oxopent-3-enyl]-2-oxocyclopentane-1-carboxylate is COC(=O)/C=C/CCC1(C(=O)OC)CCCC1=O.
What is the InChIKey of methyl 1-[(E)-5-methoxy-5-oxopent-3-enyl]-2-oxocyclopentane-1-carboxylate?
The InChIKey is RRFBCYYXNBPMQJ-XVNBXDOJSA-N. The full InChI is InChI=1S/C13H18O5/c1-17-11(15)7-3-4-8-13(12(16)18-2)9-5-6-10(13)14/h3,7H,4-6,8-9H2,1-2H3/b7-3+.
What are the key properties of methyl 1-[(E)-5-methoxy-5-oxopent-3-enyl]-2-oxocyclopentane-1-carboxylate?
methyl 1-[(E)-5-methoxy-5-oxopent-3-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 1-[(E)-5-methoxy-5-oxopent-3-enyl]-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 13032721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).