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

C23H34O4 — CID 130467735

IUPACpropan-2-yl (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
InChIInChI=1S/C23H34O4/c1-4-5-8-12-20(24)15-16-21-19(14-17-22(21)25)11-9-6-7-10-13-23(26)27-18(2)3/h5-6,8-9,14,16-20,24H,4,7,10-13,15H2,1-3H3/b8-5-,9-6-,21-16+/t19-,20-/m0/s1
InChIKeyCOPXKMZORFWXCC-NGIWCQTKSA-N
MW374.52 g/mol
LogP4.84
Rot. Bonds12

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

propan-2-yl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate (PubChem CID 130467735) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
PubChem CID130467735
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Namepropan-2-yl (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
InChIInChI=1S/C23H34O4/c1-4-5-8-12-20(24)15-16-21-19(14-17-22(21)25)11-9-6-7-10-13-23(26)27-18(2)3/h5-6,8-9,14,16-20,24H,4,7,10-13,15H2,1-3H3/b8-5-,9-6-,21-16+/t19-,20-/m0/s1
InChIKeyCOPXKMZORFWXCC-NGIWCQTKSA-N
XLogP4.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 54.84
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 propan-2-yl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The IUPAC name of propan-2-yl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate (CID 130467735) is propan-2-yl (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 propan-2-yl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The canonical SMILES for propan-2-yl (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.
What is the InChIKey of propan-2-yl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The InChIKey is COPXKMZORFWXCC-NGIWCQTKSA-N. The full InChI is InChI=1S/C23H34O4/c1-4-5-8-12-20(24)15-16-21-19(14-17-22(21)25)11-9-6-7-10-13-23(26)27-18(2)3/h5-6,8-9,14,16-20,24H,4,7,10-13,15H2,1-3H3/b8-5-,9-6-,21-16+/t19-,20-/m0/s1.
What are the key properties of propan-2-yl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
propan-2-yl (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 374.52 g/mol, XLogP of 4.84, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (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 130467735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).