3-[3-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]propoxy]propanoic acid

C22H38O5 — CID 18597567

IUPAC3-[3-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]propoxy]propanoic acid
SMILESCCCCC(C)(C)C(O)/C=C/[C@H]1[C@@H](CCCOCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C22H38O5/c1-4-5-13-22(2,3)20(23)11-8-17-16(18-9-10-19(17)27-18)7-6-14-26-15-12-21(24)25/h8,11,16-20,23H,4-7,9-10,12-15H2,1-3H3,(H,24,25)/b11-8+/t16-,17+,18-,19+,20?/m1/s1
InChIKeyFLTKCYFQWXKKGO-SNBYSKLMSA-N
MW382.54 g/mol
LogP4.18
Rot. Bonds13

About 3-[3-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]propoxy]propanoic acid

3-[3-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]propoxy]propanoic acid (PubChem CID 18597567) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is 3-[3-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]propoxy]propanoic acid.

Molecular Properties

Compound Name3-[3-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]propoxy]propanoic acid
PubChem CID18597567
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name3-[3-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]propoxy]propanoic acid
SMILESCCCCC(C)(C)C(O)/C=C/[C@H]1[C@@H](CCCOCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C22H38O5/c1-4-5-13-22(2,3)20(23)11-8-17-16(18-9-10-19(17)27-18)7-6-14-26-15-12-21(24)25/h8,11,16-20,23H,4-7,9-10,12-15H2,1-3H3,(H,24,25)/b11-8+/t16-,17+,18-,19+,20?/m1/s1
InChIKeyFLTKCYFQWXKKGO-SNBYSKLMSA-N
XLogP4.18
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 54.18
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'}

Analyze 3-[3-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]propoxy]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,3S,4S)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]propoxy]propanoic acid?
The IUPAC name of 3-[3-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]propoxy]propanoic acid (CID 18597567) is 3-[3-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]propoxy]propanoic acid.
What is the SMILES notation for 3-[3-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]propoxy]propanoic acid?
The canonical SMILES for 3-[3-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]propoxy]propanoic acid is CCCCC(C)(C)C(O)/C=C/[C@H]1[C@@H](CCCOCCC(=O)O)[C@H]2CC[C@@H]1O2.
What is the InChIKey of 3-[3-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]propoxy]propanoic acid?
The InChIKey is FLTKCYFQWXKKGO-SNBYSKLMSA-N. The full InChI is InChI=1S/C22H38O5/c1-4-5-13-22(2,3)20(23)11-8-17-16(18-9-10-19(17)27-18)7-6-14-26-15-12-21(24)25/h8,11,16-20,23H,4-7,9-10,12-15H2,1-3H3,(H,24,25)/b11-8+/t16-,17+,18-,19+,20?/m1/s1.
What are the key properties of 3-[3-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]propoxy]propanoic acid?
3-[3-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]propoxy]propanoic acid has a molecular weight of 382.54 g/mol, XLogP of 4.18, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]propoxy]propanoic acid is sourced from PubChem (CID 18597567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).