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

C24H36O4 — CID 138978372

IUPACtert-butyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
SMILESCC/C=C\C[C@H](O)C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)OC(C)(C)C
InChIInChI=1S/C24H36O4/c1-5-6-9-13-20(25)16-17-21-19(15-18-22(21)26)12-10-7-8-11-14-23(27)28-24(2,3)4/h6-7,9-10,15,17-20,25H,5,8,11-14,16H2,1-4H3/b9-6-,10-7-,21-17+/t19-,20-/m0/s1
InChIKeySLOHGGORNXBVRR-QHVZEHHCSA-N
MW388.55 g/mol
LogP5.23
Rot. Bonds11

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

tert-butyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate (PubChem CID 138978372) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is tert-butyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
PubChem CID138978372
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Nametert-butyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
SMILESCC/C=C\C[C@H](O)C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)OC(C)(C)C
InChIInChI=1S/C24H36O4/c1-5-6-9-13-20(25)16-17-21-19(15-18-22(21)26)12-10-7-8-11-14-23(27)28-24(2,3)4/h6-7,9-10,15,17-20,25H,5,8,11-14,16H2,1-4H3/b9-6-,10-7-,21-17+/t19-,20-/m0/s1
InChIKeySLOHGGORNXBVRR-QHVZEHHCSA-N
XLogP5.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.23
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 tert-butyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The IUPAC name of tert-butyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate (CID 138978372) is tert-butyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate.
What is the SMILES notation for tert-butyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The canonical SMILES for tert-butyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-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@@H]1C/C=C\CCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The InChIKey is SLOHGGORNXBVRR-QHVZEHHCSA-N. The full InChI is InChI=1S/C24H36O4/c1-5-6-9-13-20(25)16-17-21-19(15-18-22(21)26)12-10-7-8-11-14-23(27)28-24(2,3)4/h6-7,9-10,15,17-20,25H,5,8,11-14,16H2,1-4H3/b9-6-,10-7-,21-17+/t19-,20-/m0/s1.
What are the key properties of tert-butyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
tert-butyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate has a molecular weight of 388.55 g/mol, XLogP of 5.23, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate is sourced from PubChem (CID 138978372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).