methyl (E)-7-[2-(oxan-2-yloxy)-5-[(Z)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate

C26H42O5 — CID 152566769

IUPACmethyl (E)-7-[2-(oxan-2-yloxy)-5-[(Z)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate
SMILESCCCCCC(=O)/C=C\C1CCC(OC2CCCCO2)C1C/C=C/CCCC(=O)OC
InChIInChI=1S/C26H42O5/c1-3-4-7-12-22(27)18-16-21-17-19-24(31-26-15-10-11-20-30-26)23(21)13-8-5-6-9-14-25(28)29-2/h5,8,16,18,21,23-24,26H,3-4,6-7,9-15,17,19-20H2,1-2H3/b8-5+,18-16-
InChIKeyYQQHZTZGGDSJHH-CHCUKRNVSA-N
MW434.62 g/mol
LogP5.92
Rot. Bonds14

About methyl (E)-7-[2-(oxan-2-yloxy)-5-[(Z)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate

methyl (E)-7-[2-(oxan-2-yloxy)-5-[(Z)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 152566769) has the molecular formula C26H42O5 and a molecular weight of 434.62 g/mol. Its IUPAC name is methyl (E)-7-[2-(oxan-2-yloxy)-5-[(Z)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[2-(oxan-2-yloxy)-5-[(Z)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate
PubChem CID152566769
Molecular FormulaC26H42O5
Molecular Weight434.62 g/mol
Exact Mass434.30
IUPAC Namemethyl (E)-7-[2-(oxan-2-yloxy)-5-[(Z)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate
SMILESCCCCCC(=O)/C=C\C1CCC(OC2CCCCO2)C1C/C=C/CCCC(=O)OC
InChIInChI=1S/C26H42O5/c1-3-4-7-12-22(27)18-16-21-17-19-24(31-26-15-10-11-20-30-26)23(21)13-8-5-6-9-14-25(28)29-2/h5,8,16,18,21,23-24,26H,3-4,6-7,9-15,17,19-20H2,1-2H3/b8-5+,18-16-
InChIKeyYQQHZTZGGDSJHH-CHCUKRNVSA-N
XLogP5.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze methyl (E)-7-[2-(oxan-2-yloxy)-5-[(Z)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-[2-(oxan-2-yloxy)-5-[(Z)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate?
The IUPAC name of methyl (E)-7-[2-(oxan-2-yloxy)-5-[(Z)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate (CID 152566769) is methyl (E)-7-[2-(oxan-2-yloxy)-5-[(Z)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (E)-7-[2-(oxan-2-yloxy)-5-[(Z)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (E)-7-[2-(oxan-2-yloxy)-5-[(Z)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate is CCCCCC(=O)/C=C\C1CCC(OC2CCCCO2)C1C/C=C/CCCC(=O)OC.
What is the InChIKey of methyl (E)-7-[2-(oxan-2-yloxy)-5-[(Z)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate?
The InChIKey is YQQHZTZGGDSJHH-CHCUKRNVSA-N. The full InChI is InChI=1S/C26H42O5/c1-3-4-7-12-22(27)18-16-21-17-19-24(31-26-15-10-11-20-30-26)23(21)13-8-5-6-9-14-25(28)29-2/h5,8,16,18,21,23-24,26H,3-4,6-7,9-15,17,19-20H2,1-2H3/b8-5+,18-16-.
What are the key properties of methyl (E)-7-[2-(oxan-2-yloxy)-5-[(Z)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate?
methyl (E)-7-[2-(oxan-2-yloxy)-5-[(Z)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 434.62 g/mol, XLogP of 5.92, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[2-(oxan-2-yloxy)-5-[(Z)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 152566769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).