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

C20H34O5 — CID 18597566

IUPAC3-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]propanoic acid
SMILESCCCCC(C)(C)C(O)/C=C/[C@@H]1[C@H](COCCC(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C20H34O5/c1-4-5-11-20(2,3)18(21)9-6-14-15(13-24-12-10-19(22)23)17-8-7-16(14)25-17/h6,9,14-18,21H,4-5,7-8,10-13H2,1-3H3,(H,22,23)/b9-6+/t14-,15+,16-,17+,18?/m1/s1
InChIKeyKXJIYTOMCJBBBB-YBWDKXSYSA-N
MW354.49 g/mol
LogP3.40
Rot. Bonds11

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

3-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]propanoic acid (PubChem CID 18597566) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is 3-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]propanoic acid
PubChem CID18597566
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name3-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]propanoic acid
SMILESCCCCC(C)(C)C(O)/C=C/[C@@H]1[C@H](COCCC(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C20H34O5/c1-4-5-11-20(2,3)18(21)9-6-14-15(13-24-12-10-19(22)23)17-8-7-16(14)25-17/h6,9,14-18,21H,4-5,7-8,10-13H2,1-3H3,(H,22,23)/b9-6+/t14-,15+,16-,17+,18?/m1/s1
InChIKeyKXJIYTOMCJBBBB-YBWDKXSYSA-N
XLogP3.40
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.40
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]propanoic acid?
The IUPAC name of 3-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]propanoic acid (CID 18597566) is 3-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]propanoic acid.
What is the SMILES notation for 3-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]propanoic acid?
The canonical SMILES for 3-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]propanoic acid is CCCCC(C)(C)C(O)/C=C/[C@@H]1[C@H](COCCC(=O)O)[C@@H]2CC[C@H]1O2.
What is the InChIKey of 3-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]propanoic acid?
The InChIKey is KXJIYTOMCJBBBB-YBWDKXSYSA-N. The full InChI is InChI=1S/C20H34O5/c1-4-5-11-20(2,3)18(21)9-6-14-15(13-24-12-10-19(22)23)17-8-7-16(14)25-17/h6,9,14-18,21H,4-5,7-8,10-13H2,1-3H3,(H,22,23)/b9-6+/t14-,15+,16-,17+,18?/m1/s1.
What are the key properties of 3-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]propanoic acid?
3-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]propanoic acid has a molecular weight of 354.49 g/mol, XLogP of 3.40, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 18597566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).