methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-1-methyl-4-oxocyclopent-2-en-1-yl]hept-5-enoate

C22H32O4 — CID 130467637

IUPACmethyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-1-methyl-4-oxocyclopent-2-en-1-yl]hept-5-enoate
SMILESCC/C=C\C[C@H](O)C/C=C1/C(=O)C=C[C@]1(C)C/C=C\CCCC(=O)OC
InChIInChI=1S/C22H32O4/c1-4-5-8-11-18(23)13-14-19-20(24)15-17-22(19,2)16-10-7-6-9-12-21(25)26-3/h5,7-8,10,14-15,17-18,23H,4,6,9,11-13,16H2,1-3H3/b8-5-,10-7-,19-14-/t18-,22-/m0/s1
InChIKeyIQVMBQSUSIZJBQ-DFFLUXHDSA-N
MW360.49 g/mol
LogP4.45
Rot. Bonds11

About methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-1-methyl-4-oxocyclopent-2-en-1-yl]hept-5-enoate

methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-1-methyl-4-oxocyclopent-2-en-1-yl]hept-5-enoate (PubChem CID 130467637) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-1-methyl-4-oxocyclopent-2-en-1-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-1-methyl-4-oxocyclopent-2-en-1-yl]hept-5-enoate
PubChem CID130467637
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Namemethyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-1-methyl-4-oxocyclopent-2-en-1-yl]hept-5-enoate
SMILESCC/C=C\C[C@H](O)C/C=C1/C(=O)C=C[C@]1(C)C/C=C\CCCC(=O)OC
InChIInChI=1S/C22H32O4/c1-4-5-8-11-18(23)13-14-19-20(24)15-17-22(19,2)16-10-7-6-9-12-21(25)26-3/h5,7-8,10,14-15,17-18,23H,4,6,9,11-13,16H2,1-3H3/b8-5-,10-7-,19-14-/t18-,22-/m0/s1
InChIKeyIQVMBQSUSIZJBQ-DFFLUXHDSA-N
XLogP4.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.45
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-1-methyl-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-1-methyl-4-oxocyclopent-2-en-1-yl]hept-5-enoate (CID 130467637) is methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-1-methyl-4-oxocyclopent-2-en-1-yl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-1-methyl-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-1-methyl-4-oxocyclopent-2-en-1-yl]hept-5-enoate is CC/C=C\C[C@H](O)C/C=C1/C(=O)C=C[C@]1(C)C/C=C\CCCC(=O)OC.
What is the InChIKey of methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-1-methyl-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The InChIKey is IQVMBQSUSIZJBQ-DFFLUXHDSA-N. The full InChI is InChI=1S/C22H32O4/c1-4-5-8-11-18(23)13-14-19-20(24)15-17-22(19,2)16-10-7-6-9-12-21(25)26-3/h5,7-8,10,14-15,17-18,23H,4,6,9,11-13,16H2,1-3H3/b8-5-,10-7-,19-14-/t18-,22-/m0/s1.
What are the key properties of methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-1-methyl-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-1-methyl-4-oxocyclopent-2-en-1-yl]hept-5-enoate has a molecular weight of 360.49 g/mol, XLogP of 4.45, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-1-methyl-4-oxocyclopent-2-en-1-yl]hept-5-enoate is sourced from PubChem (CID 130467637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).