methyl 4-[(2R,3R)-3-[(E)-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]methyl]oxiran-2-yl]butanoate

C21H30O4 — CID 11152191

IUPACmethyl 4-[(2R,3R)-3-[(E)-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]methyl]oxiran-2-yl]butanoate
SMILESCCCCC/C=C\C[C@H]1C=CC(=O)/C1=C/[C@H]1O[C@@H]1CCCC(=O)OC
InChIInChI=1S/C21H30O4/c1-3-4-5-6-7-8-10-16-13-14-18(22)17(16)15-20-19(25-20)11-9-12-21(23)24-2/h7-8,13-16,19-20H,3-6,9-12H2,1-2H3/b8-7-,17-15+/t16-,19+,20+/m0/s1
InChIKeyWDXCYSUGKPQLML-HREJSUTISA-N
MW346.47 g/mol
LogP4.31
Rot. Bonds11

About methyl 4-[(2R,3R)-3-[(E)-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]methyl]oxiran-2-yl]butanoate

methyl 4-[(2R,3R)-3-[(E)-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]methyl]oxiran-2-yl]butanoate (PubChem CID 11152191) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is methyl 4-[(2R,3R)-3-[(E)-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]methyl]oxiran-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2R,3R)-3-[(E)-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]methyl]oxiran-2-yl]butanoate
PubChem CID11152191
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Namemethyl 4-[(2R,3R)-3-[(E)-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]methyl]oxiran-2-yl]butanoate
SMILESCCCCC/C=C\C[C@H]1C=CC(=O)/C1=C/[C@H]1O[C@@H]1CCCC(=O)OC
InChIInChI=1S/C21H30O4/c1-3-4-5-6-7-8-10-16-13-14-18(22)17(16)15-20-19(25-20)11-9-12-21(23)24-2/h7-8,13-16,19-20H,3-6,9-12H2,1-2H3/b8-7-,17-15+/t16-,19+,20+/m0/s1
InChIKeyWDXCYSUGKPQLML-HREJSUTISA-N
XLogP4.31
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 4-[(2R,3R)-3-[(E)-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]methyl]oxiran-2-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,3R)-3-[(E)-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]methyl]oxiran-2-yl]butanoate?
The IUPAC name of methyl 4-[(2R,3R)-3-[(E)-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]methyl]oxiran-2-yl]butanoate (CID 11152191) is methyl 4-[(2R,3R)-3-[(E)-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]methyl]oxiran-2-yl]butanoate.
What is the SMILES notation for methyl 4-[(2R,3R)-3-[(E)-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]methyl]oxiran-2-yl]butanoate?
The canonical SMILES for methyl 4-[(2R,3R)-3-[(E)-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]methyl]oxiran-2-yl]butanoate is CCCCC/C=C\C[C@H]1C=CC(=O)/C1=C/[C@H]1O[C@@H]1CCCC(=O)OC.
What is the InChIKey of methyl 4-[(2R,3R)-3-[(E)-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]methyl]oxiran-2-yl]butanoate?
The InChIKey is WDXCYSUGKPQLML-HREJSUTISA-N. The full InChI is InChI=1S/C21H30O4/c1-3-4-5-6-7-8-10-16-13-14-18(22)17(16)15-20-19(25-20)11-9-12-21(23)24-2/h7-8,13-16,19-20H,3-6,9-12H2,1-2H3/b8-7-,17-15+/t16-,19+,20+/m0/s1.
What are the key properties of methyl 4-[(2R,3R)-3-[(E)-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]methyl]oxiran-2-yl]butanoate?
methyl 4-[(2R,3R)-3-[(E)-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]methyl]oxiran-2-yl]butanoate has a molecular weight of 346.47 g/mol, XLogP of 4.31, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R,3R)-3-[(E)-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]methyl]oxiran-2-yl]butanoate is sourced from PubChem (CID 11152191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).