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

C21H36O5 — CID 18597574

IUPAC4-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]butanoic acid
SMILESCCCCC(C)(C)C(O)/C=C/[C@@H]1[C@H](COCCCC(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C21H36O5/c1-4-5-12-21(2,3)19(22)11-8-15-16(18-10-9-17(15)26-18)14-25-13-6-7-20(23)24/h8,11,15-19,22H,4-7,9-10,12-14H2,1-3H3,(H,23,24)/b11-8+/t15-,16+,17-,18+,19?/m1/s1
InChIKeyCHYUNOPXLCHNDB-AZRBTPJJSA-N
MW368.51 g/mol
LogP3.79
Rot. Bonds12

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

4-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]butanoic acid (PubChem CID 18597574) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is 4-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]butanoic acid.

Molecular Properties

Compound Name4-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]butanoic acid
PubChem CID18597574
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name4-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]butanoic acid
SMILESCCCCC(C)(C)C(O)/C=C/[C@@H]1[C@H](COCCCC(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C21H36O5/c1-4-5-12-21(2,3)19(22)11-8-15-16(18-10-9-17(15)26-18)14-25-13-6-7-20(23)24/h8,11,15-19,22H,4-7,9-10,12-14H2,1-3H3,(H,23,24)/b11-8+/t15-,16+,17-,18+,19?/m1/s1
InChIKeyCHYUNOPXLCHNDB-AZRBTPJJSA-N
XLogP3.79
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.79
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 4-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]butanoic 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 4-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]butanoic acid?
The IUPAC name of 4-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]butanoic acid (CID 18597574) is 4-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]butanoic acid.
What is the SMILES notation for 4-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]butanoic acid?
The canonical SMILES for 4-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]butanoic acid is CCCCC(C)(C)C(O)/C=C/[C@@H]1[C@H](COCCCC(=O)O)[C@@H]2CC[C@H]1O2.
What is the InChIKey of 4-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]butanoic acid?
The InChIKey is CHYUNOPXLCHNDB-AZRBTPJJSA-N. The full InChI is InChI=1S/C21H36O5/c1-4-5-12-21(2,3)19(22)11-8-15-16(18-10-9-17(15)26-18)14-25-13-6-7-20(23)24/h8,11,15-19,22H,4-7,9-10,12-14H2,1-3H3,(H,23,24)/b11-8+/t15-,16+,17-,18+,19?/m1/s1.
What are the key properties of 4-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]butanoic acid?
4-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]butanoic acid has a molecular weight of 368.51 g/mol, XLogP of 3.79, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]butanoic acid is sourced from PubChem (CID 18597574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).