3-[3-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]propyl-dimethylsilyl]propanoic acid

C21H38O4Si — CID 6443988

IUPAC3-[3-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]propyl-dimethylsilyl]propanoic acid
SMILESCCCCC[C@@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCC[Si](C)(C)CCC(=O)O
InChIInChI=1S/C21H38O4Si/c1-4-5-6-8-18(22)12-10-17-11-13-20(23)19(17)9-7-15-26(2,3)16-14-21(24)25/h10,12,17-19,22H,4-9,11,13-16H2,1-3H3,(H,24,25)/b12-10+/t17-,18+,19+/m0/s1
InChIKeyBOKZZVDUBAMYKD-XNJFDJPCSA-N
MW382.62 g/mol
LogP5.04
Rot. Bonds13

About 3-[3-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]propyl-dimethylsilyl]propanoic acid

3-[3-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]propyl-dimethylsilyl]propanoic acid (PubChem CID 6443988) has the molecular formula C21H38O4Si and a molecular weight of 382.62 g/mol. Its IUPAC name is 3-[3-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]propyl-dimethylsilyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]propyl-dimethylsilyl]propanoic acid
PubChem CID6443988
Molecular FormulaC21H38O4Si
Molecular Weight382.62 g/mol
Exact Mass382.25
IUPAC Name3-[3-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]propyl-dimethylsilyl]propanoic acid
SMILESCCCCC[C@@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCC[Si](C)(C)CCC(=O)O
InChIInChI=1S/C21H38O4Si/c1-4-5-6-8-18(22)12-10-17-11-13-20(23)19(17)9-7-15-26(2,3)16-14-21(24)25/h10,12,17-19,22H,4-9,11,13-16H2,1-3H3,(H,24,25)/b12-10+/t17-,18+,19+/m0/s1
InChIKeyBOKZZVDUBAMYKD-XNJFDJPCSA-N
XLogP5.04
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.62
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[3-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]propyl-dimethylsilyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]propyl-dimethylsilyl]propanoic acid?
The IUPAC name of 3-[3-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]propyl-dimethylsilyl]propanoic acid (CID 6443988) is 3-[3-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]propyl-dimethylsilyl]propanoic acid.
What is the SMILES notation for 3-[3-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]propyl-dimethylsilyl]propanoic acid?
The canonical SMILES for 3-[3-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]propyl-dimethylsilyl]propanoic acid is CCCCC[C@@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCC[Si](C)(C)CCC(=O)O.
What is the InChIKey of 3-[3-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]propyl-dimethylsilyl]propanoic acid?
The InChIKey is BOKZZVDUBAMYKD-XNJFDJPCSA-N. The full InChI is InChI=1S/C21H38O4Si/c1-4-5-6-8-18(22)12-10-17-11-13-20(23)19(17)9-7-15-26(2,3)16-14-21(24)25/h10,12,17-19,22H,4-9,11,13-16H2,1-3H3,(H,24,25)/b12-10+/t17-,18+,19+/m0/s1.
What are the key properties of 3-[3-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]propyl-dimethylsilyl]propanoic acid?
3-[3-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]propyl-dimethylsilyl]propanoic acid has a molecular weight of 382.62 g/mol, XLogP of 5.04, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]propyl-dimethylsilyl]propanoic acid is sourced from PubChem (CID 6443988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).