7-[(1R,2R,3R,4S)-3-[[(E)-hex-2-enoxy]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid

C20H34O4 — CID 18598521

IUPAC7-[(1R,2R,3R,4S)-3-[[(E)-hex-2-enoxy]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SMILESCCC/C=C/COC[C@H]1[C@@H](CCCCCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C20H34O4/c1-2-3-4-9-14-23-15-17-16(18-12-13-19(17)24-18)10-7-5-6-8-11-20(21)22/h4,9,16-19H,2-3,5-8,10-15H2,1H3,(H,21,22)/b9-4+/t16-,17+,18-,19+/m1/s1
InChIKeyMUBLZJWARZZCNT-RCEUCLEISA-N
MW338.49 g/mol
LogP4.58
Rot. Bonds13

About 7-[(1R,2R,3R,4S)-3-[[(E)-hex-2-enoxy]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid

7-[(1R,2R,3R,4S)-3-[[(E)-hex-2-enoxy]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid (PubChem CID 18598521) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 7-[(1R,2R,3R,4S)-3-[[(E)-hex-2-enoxy]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,4S)-3-[[(E)-hex-2-enoxy]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
PubChem CID18598521
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name7-[(1R,2R,3R,4S)-3-[[(E)-hex-2-enoxy]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SMILESCCC/C=C/COC[C@H]1[C@@H](CCCCCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C20H34O4/c1-2-3-4-9-14-23-15-17-16(18-12-13-19(17)24-18)10-7-5-6-8-11-20(21)22/h4,9,16-19H,2-3,5-8,10-15H2,1H3,(H,21,22)/b9-4+/t16-,17+,18-,19+/m1/s1
InChIKeyMUBLZJWARZZCNT-RCEUCLEISA-N
XLogP4.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 7-[(1R,2R,3R,4S)-3-[[(E)-hex-2-enoxy]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3R,4S)-3-[[(E)-hex-2-enoxy]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid (CID 18598521) is 7-[(1R,2R,3R,4S)-3-[[(E)-hex-2-enoxy]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,4S)-3-[[(E)-hex-2-enoxy]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R,4S)-3-[[(E)-hex-2-enoxy]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid is CCC/C=C/COC[C@H]1[C@@H](CCCCCCC(=O)O)[C@H]2CC[C@@H]1O2.
What is the InChIKey of 7-[(1R,2R,3R,4S)-3-[[(E)-hex-2-enoxy]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The InChIKey is MUBLZJWARZZCNT-RCEUCLEISA-N. The full InChI is InChI=1S/C20H34O4/c1-2-3-4-9-14-23-15-17-16(18-12-13-19(17)24-18)10-7-5-6-8-11-20(21)22/h4,9,16-19H,2-3,5-8,10-15H2,1H3,(H,21,22)/b9-4+/t16-,17+,18-,19+/m1/s1.
What are the key properties of 7-[(1R,2R,3R,4S)-3-[[(E)-hex-2-enoxy]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
7-[(1R,2R,3R,4S)-3-[[(E)-hex-2-enoxy]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid has a molecular weight of 338.49 g/mol, XLogP of 4.58, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,4S)-3-[[(E)-hex-2-enoxy]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid is sourced from PubChem (CID 18598521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).