2-[(Z)-4-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]-2-methylpropanoic acid

C21H36O5 — CID 67903523

IUPAC2-[(Z)-4-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]-2-methylpropanoic acid
SMILESCCCCCCOC[C@@H]1[C@H](C/C=C\COC(C)(C)C(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C21H36O5/c1-4-5-6-8-13-24-15-17-16(18-11-12-19(17)26-18)10-7-9-14-25-21(2,3)20(22)23/h7,9,16-19H,4-6,8,10-15H2,1-3H3,(H,22,23)/b9-7-/t16-,17+,18-,19+/m0/s1
InChIKeyMWWVVUURZUUBOU-RBIRGFPGSA-N
MW368.51 g/mol
LogP4.20
Rot. Bonds13

About 2-[(Z)-4-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]-2-methylpropanoic acid

2-[(Z)-4-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]-2-methylpropanoic acid (PubChem CID 67903523) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is 2-[(Z)-4-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(Z)-4-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]-2-methylpropanoic acid
PubChem CID67903523
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name2-[(Z)-4-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]-2-methylpropanoic acid
SMILESCCCCCCOC[C@@H]1[C@H](C/C=C\COC(C)(C)C(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C21H36O5/c1-4-5-6-8-13-24-15-17-16(18-11-12-19(17)26-18)10-7-9-14-25-21(2,3)20(22)23/h7,9,16-19H,4-6,8,10-15H2,1-3H3,(H,22,23)/b9-7-/t16-,17+,18-,19+/m0/s1
InChIKeyMWWVVUURZUUBOU-RBIRGFPGSA-N
XLogP4.20
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 54.20
H-Bond Donors ≤ 51
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 2-[(Z)-4-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[(Z)-4-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]-2-methylpropanoic acid (CID 67903523) is 2-[(Z)-4-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(Z)-4-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[(Z)-4-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]-2-methylpropanoic acid is CCCCCCOC[C@@H]1[C@H](C/C=C\COC(C)(C)C(=O)O)[C@@H]2CC[C@H]1O2.
What is the InChIKey of 2-[(Z)-4-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]-2-methylpropanoic acid?
The InChIKey is MWWVVUURZUUBOU-RBIRGFPGSA-N. The full InChI is InChI=1S/C21H36O5/c1-4-5-6-8-13-24-15-17-16(18-11-12-19(17)26-18)10-7-9-14-25-21(2,3)20(22)23/h7,9,16-19H,4-6,8,10-15H2,1-3H3,(H,22,23)/b9-7-/t16-,17+,18-,19+/m0/s1.
What are the key properties of 2-[(Z)-4-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]-2-methylpropanoic acid?
2-[(Z)-4-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]-2-methylpropanoic acid has a molecular weight of 368.51 g/mol, XLogP of 4.20, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-4-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]-2-methylpropanoic acid is sourced from PubChem (CID 67903523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).