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

C14H20O5 — CID 10084382

IUPACethyl 1-[(E)-5-methoxy-5-oxopent-3-enyl]-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(CC/C=C/C(=O)OC)CCCC1=O
InChIInChI=1S/C14H20O5/c1-3-19-13(17)14(10-6-7-11(14)15)9-5-4-8-12(16)18-2/h4,8H,3,5-7,9-10H2,1-2H3/b8-4+
InChIKeyQTSHZBHAVQCMFM-XBXARRHUSA-N
MW268.31 g/mol
LogP1.80
Rot. Bonds6

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

ethyl 1-[(E)-5-methoxy-5-oxopent-3-enyl]-2-oxocyclopentane-1-carboxylate (PubChem CID 10084382) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is ethyl 1-[(E)-5-methoxy-5-oxopent-3-enyl]-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(E)-5-methoxy-5-oxopent-3-enyl]-2-oxocyclopentane-1-carboxylate
PubChem CID10084382
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Nameethyl 1-[(E)-5-methoxy-5-oxopent-3-enyl]-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(CC/C=C/C(=O)OC)CCCC1=O
InChIInChI=1S/C14H20O5/c1-3-19-13(17)14(10-6-7-11(14)15)9-5-4-8-12(16)18-2/h4,8H,3,5-7,9-10H2,1-2H3/b8-4+
InChIKeyQTSHZBHAVQCMFM-XBXARRHUSA-N
XLogP1.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.80
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

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CID 71593994
cis-[(1S)-2-methyl-4-oxo-3-[(E)-pent-2-enyl]cyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
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CID 14263426
(4R,7Z,11R)-7-methyl-10-propan-2-ylidene-4-prop-1-en-2-yl-12-oxabicyclo[9.2.1]tetradeca-1(14),7-diene-6,9,13-trione
CID 14263427
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(E)-5-methoxy-5-oxopent-3-enyl]-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-[(E)-5-methoxy-5-oxopent-3-enyl]-2-oxocyclopentane-1-carboxylate (CID 10084382) is ethyl 1-[(E)-5-methoxy-5-oxopent-3-enyl]-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(E)-5-methoxy-5-oxopent-3-enyl]-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-[(E)-5-methoxy-5-oxopent-3-enyl]-2-oxocyclopentane-1-carboxylate is CCOC(=O)C1(CC/C=C/C(=O)OC)CCCC1=O.
What is the InChIKey of ethyl 1-[(E)-5-methoxy-5-oxopent-3-enyl]-2-oxocyclopentane-1-carboxylate?
The InChIKey is QTSHZBHAVQCMFM-XBXARRHUSA-N. The full InChI is InChI=1S/C14H20O5/c1-3-19-13(17)14(10-6-7-11(14)15)9-5-4-8-12(16)18-2/h4,8H,3,5-7,9-10H2,1-2H3/b8-4+.
What are the key properties of ethyl 1-[(E)-5-methoxy-5-oxopent-3-enyl]-2-oxocyclopentane-1-carboxylate?
ethyl 1-[(E)-5-methoxy-5-oxopent-3-enyl]-2-oxocyclopentane-1-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(E)-5-methoxy-5-oxopent-3-enyl]-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 10084382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).