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

C20H27O3- — CID 91666412

IUPAC(Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
SMILESCCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)[O-]
InChIInChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/p-1/b9-7-,10-6+,18-13+/t17-/m0/s1
InChIKeyVHRUMKCAEVRUBK-GODQJPCRSA-M
MW315.43 g/mol
LogP3.67
Rot. Bonds11

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

(Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate (PubChem CID 91666412) has the molecular formula C20H27O3- and a molecular weight of 315.43 g/mol. Its IUPAC name is (Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate.

Molecular Properties

Compound Name(Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
PubChem CID91666412
Molecular FormulaC20H27O3-
Molecular Weight315.43 g/mol
Exact Mass315.20
IUPAC Name(Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
SMILESCCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)[O-]
InChIInChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/p-1/b9-7-,10-6+,18-13+/t17-/m0/s1
InChIKeyVHRUMKCAEVRUBK-GODQJPCRSA-M
XLogP3.67
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.43
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

15-Deoxy-delta12,14-prostaglandin
CID 5311211
15-deoxy-delta(12,14)-prostaglandin J3
CID 117990534
15d-Prostaglandin A2
CID 16061104
(5E,14E)-11-oxoprosta-5,9,12,14-tetraen-1-oic acid
CID 23654841
15-deoxyprostaglandin J2
CID 67721097
15-deoxy-Delta12,14-PGJ2
CID 5283035
1a,1b-dihomo-15-deoxy-delta-12,14-PGJ2
CID 16061095
ent-15-deoxy-J2-IsoP
CID 11324555
(Z)-7-[(1S,5E)-5-[(E)-hept-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 44575266
12-oxo-ETE(1-)
CID 71668333
8-deoxy-J2-IsoP
CID 52921958
5-deoxy-J2-IsoP
CID 52921971

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The IUPAC name of (Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate (CID 91666412) is (Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate.
What is the SMILES notation for (Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The canonical SMILES for (Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate is CCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)[O-].
What is the InChIKey of (Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The InChIKey is VHRUMKCAEVRUBK-GODQJPCRSA-M. The full InChI is InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/p-1/b9-7-,10-6+,18-13+/t17-/m0/s1.
What are the key properties of (Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
(Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate has a molecular weight of 315.43 g/mol, XLogP of 3.67, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate is sourced from PubChem (CID 91666412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).