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

C23H36O4 — CID 6437828

IUPACpropan-2-yl (Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
SMILESCCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)OC(C)C
InChIInChI=1S/C23H36O4/c1-4-5-8-11-20(24)16-14-19-15-17-22(25)21(19)12-9-6-7-10-13-23(26)27-18(2)3/h6,9,14-21,24H,4-5,7-8,10-13H2,1-3H3/b9-6-,16-14+/t19-,20-,21+/m0/s1
InChIKeyMYNMJEGQTXQGKQ-RXMNKVFOSA-N
MW376.54 g/mol
LogP4.92
Rot. Bonds13

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

propan-2-yl (Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate (PubChem CID 6437828) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
PubChem CID6437828
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Namepropan-2-yl (Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
SMILESCCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)OC(C)C
InChIInChI=1S/C23H36O4/c1-4-5-8-11-20(24)16-14-19-15-17-22(25)21(19)12-9-6-7-10-13-23(26)27-18(2)3/h6,9,14-21,24H,4-5,7-8,10-13H2,1-3H3/b9-6-,16-14+/t19-,20-,21+/m0/s1
InChIKeyMYNMJEGQTXQGKQ-RXMNKVFOSA-N
XLogP4.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.92
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'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
The IUPAC name of propan-2-yl (Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate (CID 6437828) is propan-2-yl (Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate.
What is the SMILES notation for propan-2-yl (Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
The canonical SMILES for propan-2-yl (Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate is CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl (Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
The InChIKey is MYNMJEGQTXQGKQ-RXMNKVFOSA-N. The full InChI is InChI=1S/C23H36O4/c1-4-5-8-11-20(24)16-14-19-15-17-22(25)21(19)12-9-6-7-10-13-23(26)27-18(2)3/h6,9,14-21,24H,4-5,7-8,10-13H2,1-3H3/b9-6-,16-14+/t19-,20-,21+/m0/s1.
What are the key properties of propan-2-yl (Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
propan-2-yl (Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate has a molecular weight of 376.54 g/mol, XLogP of 4.92, 13 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-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate is sourced from PubChem (CID 6437828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).