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

C21H30O4 — CID 155815414

IUPACmethyl (Z)-7-[(1R,5E)-5-[(Z,3R)-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
InChIInChI=1S/C21H30O4/c1-3-4-7-11-18(22)14-15-19-17(13-16-20(19)23)10-8-5-6-9-12-21(24)25-2/h4-5,7-8,13,15-18,22H,3,6,9-12,14H2,1-2H3/b7-4-,8-5-,19-15+/t17-,18-/m1/s1
InChIKeyQCNUNYMTCGCHDR-JWFJKBGYSA-N
MW346.47 g/mol
LogP4.06
Rot. Bonds11

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

methyl (Z)-7-[(1R,5E)-5-[(Z,3R)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate (PubChem CID 155815414) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,5E)-5-[(Z,3R)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,5E)-5-[(Z,3R)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
PubChem CID155815414
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Namemethyl (Z)-7-[(1R,5E)-5-[(Z,3R)-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
InChIInChI=1S/C21H30O4/c1-3-4-7-11-18(22)14-15-19-17(13-16-20(19)23)10-8-5-6-9-12-21(24)25-2/h4-5,7-8,13,15-18,22H,3,6,9-12,14H2,1-2H3/b7-4-,8-5-,19-15+/t17-,18-/m1/s1
InChIKeyQCNUNYMTCGCHDR-JWFJKBGYSA-N
XLogP4.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.06
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-[(1R,5E)-5-[(Z,3R)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,5E)-5-[(Z,3R)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate (CID 155815414) is methyl (Z)-7-[(1R,5E)-5-[(Z,3R)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,5E)-5-[(Z,3R)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,5E)-5-[(Z,3R)-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.
What is the InChIKey of methyl (Z)-7-[(1R,5E)-5-[(Z,3R)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The InChIKey is QCNUNYMTCGCHDR-JWFJKBGYSA-N. The full InChI is InChI=1S/C21H30O4/c1-3-4-7-11-18(22)14-15-19-17(13-16-20(19)23)10-8-5-6-9-12-21(24)25-2/h4-5,7-8,13,15-18,22H,3,6,9-12,14H2,1-2H3/b7-4-,8-5-,19-15+/t17-,18-/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,5E)-5-[(Z,3R)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
methyl (Z)-7-[(1R,5E)-5-[(Z,3R)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate has a molecular weight of 346.47 g/mol, XLogP of 4.06, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,5E)-5-[(Z,3R)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate is sourced from PubChem (CID 155815414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).