(9Z)-9-[5-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-ylidene]nonanoic acid

C28H38O4S — CID 22844284

IUPAC(9Z)-9-[5-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-ylidene]nonanoic acid
SMILESCCCCCC(O)/C=C/C1C=C(Sc2ccccc2)C(=O)/C1=C\CCCCCCCC(=O)O
InChIInChI=1S/C28H38O4S/c1-2-3-9-14-23(29)20-19-22-21-26(33-24-15-10-8-11-16-24)28(32)25(22)17-12-6-4-5-7-13-18-27(30)31/h8,10-11,15-17,19-23,29H,2-7,9,12-14,18H2,1H3,(H,30,31)/b20-19+,25-17-
InChIKeyUIXANFPKWOVCSK-ZBMALUJSSA-N
MW470.68 g/mol
LogP7.10
Rot. Bonds16

About (9Z)-9-[5-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-ylidene]nonanoic acid

(9Z)-9-[5-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-ylidene]nonanoic acid (PubChem CID 22844284) has the molecular formula C28H38O4S and a molecular weight of 470.68 g/mol. Its IUPAC name is (9Z)-9-[5-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-ylidene]nonanoic acid.

Molecular Properties

Compound Name(9Z)-9-[5-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-ylidene]nonanoic acid
PubChem CID22844284
Molecular FormulaC28H38O4S
Molecular Weight470.68 g/mol
Exact Mass470.25
IUPAC Name(9Z)-9-[5-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-ylidene]nonanoic acid
SMILESCCCCCC(O)/C=C/C1C=C(Sc2ccccc2)C(=O)/C1=C\CCCCCCCC(=O)O
InChIInChI=1S/C28H38O4S/c1-2-3-9-14-23(29)20-19-22-21-26(33-24-15-10-8-11-16-24)28(32)25(22)17-12-6-4-5-7-13-18-27(30)31/h8,10-11,15-17,19-23,29H,2-7,9,12-14,18H2,1H3,(H,30,31)/b20-19+,25-17-
InChIKeyUIXANFPKWOVCSK-ZBMALUJSSA-N
XLogP7.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.68
LogP ≤ 57.10
H-Bond Donors ≤ 52
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 (9Z)-9-[5-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-ylidene]nonanoic acid?
The IUPAC name of (9Z)-9-[5-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-ylidene]nonanoic acid (CID 22844284) is (9Z)-9-[5-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-ylidene]nonanoic acid.
What is the SMILES notation for (9Z)-9-[5-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-ylidene]nonanoic acid?
The canonical SMILES for (9Z)-9-[5-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-ylidene]nonanoic acid is CCCCCC(O)/C=C/C1C=C(Sc2ccccc2)C(=O)/C1=C\CCCCCCCC(=O)O.
What is the InChIKey of (9Z)-9-[5-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-ylidene]nonanoic acid?
The InChIKey is UIXANFPKWOVCSK-ZBMALUJSSA-N. The full InChI is InChI=1S/C28H38O4S/c1-2-3-9-14-23(29)20-19-22-21-26(33-24-15-10-8-11-16-24)28(32)25(22)17-12-6-4-5-7-13-18-27(30)31/h8,10-11,15-17,19-23,29H,2-7,9,12-14,18H2,1H3,(H,30,31)/b20-19+,25-17-.
What are the key properties of (9Z)-9-[5-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-ylidene]nonanoic acid?
(9Z)-9-[5-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-ylidene]nonanoic acid has a molecular weight of 470.68 g/mol, XLogP of 7.10, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-9-[5-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-ylidene]nonanoic acid is sourced from PubChem (CID 22844284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).