(E,5S)-5-hydroxy-7-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-6-enoic acid

C20H30O4 — CID 131840050

IUPAC(E,5S)-5-hydroxy-7-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-6-enoic acid
SMILESCCCCC/C=C\C[C@@H]1C=CC(=O)[C@@H]1/C=C/[C@@H](O)CCCC(=O)O
InChIInChI=1S/C20H30O4/c1-2-3-4-5-6-7-9-16-12-15-19(22)18(16)14-13-17(21)10-8-11-20(23)24/h6-7,12-18,21H,2-5,8-11H2,1H3,(H,23,24)/b7-6-,14-13+/t16-,17+,18-/m1/s1
InChIKeyRJVZVQFMKQNQJP-LFSUCQDASA-N
MW334.46 g/mol
LogP4.06
Rot. Bonds12

About (E,5S)-5-hydroxy-7-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-6-enoic acid

(E,5S)-5-hydroxy-7-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-6-enoic acid (PubChem CID 131840050) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (E,5S)-5-hydroxy-7-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-6-enoic acid.

Molecular Properties

Compound Name(E,5S)-5-hydroxy-7-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-6-enoic acid
PubChem CID131840050
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(E,5S)-5-hydroxy-7-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-6-enoic acid
SMILESCCCCC/C=C\C[C@@H]1C=CC(=O)[C@@H]1/C=C/[C@@H](O)CCCC(=O)O
InChIInChI=1S/C20H30O4/c1-2-3-4-5-6-7-9-16-12-15-19(22)18(16)14-13-17(21)10-8-11-20(23)24/h6-7,12-18,21H,2-5,8-11H2,1H3,(H,23,24)/b7-6-,14-13+/t16-,17+,18-/m1/s1
InChIKeyRJVZVQFMKQNQJP-LFSUCQDASA-N
XLogP4.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (E,5S)-5-hydroxy-7-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-6-enoic acid?
The IUPAC name of (E,5S)-5-hydroxy-7-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-6-enoic acid (CID 131840050) is (E,5S)-5-hydroxy-7-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-6-enoic acid.
What is the SMILES notation for (E,5S)-5-hydroxy-7-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-6-enoic acid?
The canonical SMILES for (E,5S)-5-hydroxy-7-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-6-enoic acid is CCCCC/C=C\C[C@@H]1C=CC(=O)[C@@H]1/C=C/[C@@H](O)CCCC(=O)O.
What is the InChIKey of (E,5S)-5-hydroxy-7-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-6-enoic acid?
The InChIKey is RJVZVQFMKQNQJP-LFSUCQDASA-N. The full InChI is InChI=1S/C20H30O4/c1-2-3-4-5-6-7-9-16-12-15-19(22)18(16)14-13-17(21)10-8-11-20(23)24/h6-7,12-18,21H,2-5,8-11H2,1H3,(H,23,24)/b7-6-,14-13+/t16-,17+,18-/m1/s1.
What are the key properties of (E,5S)-5-hydroxy-7-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-6-enoic acid?
(E,5S)-5-hydroxy-7-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-6-enoic acid has a molecular weight of 334.46 g/mol, XLogP of 4.06, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-5-hydroxy-7-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-6-enoic acid is sourced from PubChem (CID 131840050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).