dimethyl 3-[(Z)-5-oxohex-1-enyl]cyclopent-3-ene-1,1-dicarboxylate

C15H20O5 — CID 101409338

IUPACdimethyl 3-[(Z)-5-oxohex-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC=C(/C=C\CCC(C)=O)C1
InChIInChI=1S/C15H20O5/c1-11(16)6-4-5-7-12-8-9-15(10-12,13(17)19-2)14(18)20-3/h5,7-8H,4,6,9-10H2,1-3H3/b7-5-
InChIKeySHUBFSFZTKKPSO-ALCCZGGFSA-N
MW280.32 g/mol
LogP1.96
Rot. Bonds6

About dimethyl 3-[(Z)-5-oxohex-1-enyl]cyclopent-3-ene-1,1-dicarboxylate

dimethyl 3-[(Z)-5-oxohex-1-enyl]cyclopent-3-ene-1,1-dicarboxylate (PubChem CID 101409338) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is dimethyl 3-[(Z)-5-oxohex-1-enyl]cyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[(Z)-5-oxohex-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
PubChem CID101409338
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namedimethyl 3-[(Z)-5-oxohex-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC=C(/C=C\CCC(C)=O)C1
InChIInChI=1S/C15H20O5/c1-11(16)6-4-5-7-12-8-9-15(10-12,13(17)19-2)14(18)20-3/h5,7-8H,4,6,9-10H2,1-3H3/b7-5-
InChIKeySHUBFSFZTKKPSO-ALCCZGGFSA-N
XLogP1.96
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10977178
Diethyl 3-prop-1-en-2-ylcyclopent-3-ene-1,1-dicarboxylate
CID 11184313
Dimethyl 3-ethenyl-4-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10561083
diethyl (3E)-3-ethylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 10890391
dimethyl 2-[(E)-3-cyclopropylprop-2-enyl]-2-(2-methylprop-2-enyl)propanedioate
CID 10978399
diethyl (3E)-3-hexylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11023252
Dimethyl 3,4-dimethylcyclopent-2-ene-1,1-dicarboxylate
CID 11298806
diethyl 2-[(E)-but-2-enyl]-2-but-3-enylpropanedioate
CID 11414508
Diethyl 3-(2-methylprop-1-enyl)cyclopent-3-ene-1,1-dicarboxylate
CID 11817979
dimethyl 2-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane-1,1-dicarboxylate
CID 12772403
Dimethyl 3-methyl-4-methylidenecyclopent-2-ene-1,1-dicarboxylate
CID 21670622
diethyl 3-[(E)-2-methylhex-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
CID 101198579

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[(Z)-5-oxohex-1-enyl]cyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-[(Z)-5-oxohex-1-enyl]cyclopent-3-ene-1,1-dicarboxylate (CID 101409338) is dimethyl 3-[(Z)-5-oxohex-1-enyl]cyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-[(Z)-5-oxohex-1-enyl]cyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-[(Z)-5-oxohex-1-enyl]cyclopent-3-ene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC=C(/C=C\CCC(C)=O)C1.
What is the InChIKey of dimethyl 3-[(Z)-5-oxohex-1-enyl]cyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is SHUBFSFZTKKPSO-ALCCZGGFSA-N. The full InChI is InChI=1S/C15H20O5/c1-11(16)6-4-5-7-12-8-9-15(10-12,13(17)19-2)14(18)20-3/h5,7-8H,4,6,9-10H2,1-3H3/b7-5-.
What are the key properties of dimethyl 3-[(Z)-5-oxohex-1-enyl]cyclopent-3-ene-1,1-dicarboxylate?
dimethyl 3-[(Z)-5-oxohex-1-enyl]cyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[(Z)-5-oxohex-1-enyl]cyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 101409338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).