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

C20H34O5 — CID 18597569

IUPAC4-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid
SMILESCCCCCC(O)/C=C/[C@@H]1[C@H](CCOCCCC(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C20H34O5/c1-2-3-4-6-15(21)8-9-16-17(19-11-10-18(16)25-19)12-14-24-13-5-7-20(22)23/h8-9,15-19,21H,2-7,10-14H2,1H3,(H,22,23)/b9-8+/t15?,16-,17+,18-,19+/m1/s1
InChIKeyVHLZMCFCMDRZHC-NFZKJTBBSA-N
MW354.49 g/mol
LogP3.55
Rot. Bonds13

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

4-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid (PubChem CID 18597569) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is 4-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid
PubChem CID18597569
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name4-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid
SMILESCCCCCC(O)/C=C/[C@@H]1[C@H](CCOCCCC(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C20H34O5/c1-2-3-4-6-15(21)8-9-16-17(19-11-10-18(16)25-19)12-14-24-13-5-7-20(22)23/h8-9,15-19,21H,2-7,10-14H2,1H3,(H,22,23)/b9-8+/t15?,16-,17+,18-,19+/m1/s1
InChIKeyVHLZMCFCMDRZHC-NFZKJTBBSA-N
XLogP3.55
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.55
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 4-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid?
The IUPAC name of 4-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid (CID 18597569) is 4-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid.
What is the SMILES notation for 4-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid?
The canonical SMILES for 4-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid is CCCCCC(O)/C=C/[C@@H]1[C@H](CCOCCCC(=O)O)[C@@H]2CC[C@H]1O2.
What is the InChIKey of 4-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid?
The InChIKey is VHLZMCFCMDRZHC-NFZKJTBBSA-N. The full InChI is InChI=1S/C20H34O5/c1-2-3-4-6-15(21)8-9-16-17(19-11-10-18(16)25-19)12-14-24-13-5-7-20(22)23/h8-9,15-19,21H,2-7,10-14H2,1H3,(H,22,23)/b9-8+/t15?,16-,17+,18-,19+/m1/s1.
What are the key properties of 4-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid?
4-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid has a molecular weight of 354.49 g/mol, XLogP of 3.55, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid is sourced from PubChem (CID 18597569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).