2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethoxy)-2-oxoethyl]hexanoic acid

C15H22O5 — CID 20649904

IUPAC2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethoxy)-2-oxoethyl]hexanoic acid
SMILESCCCCC(CC(=O)OCC1CC2C=CC1O2)C(=O)O
InChIInChI=1S/C15H22O5/c1-2-3-4-10(15(17)18)8-14(16)19-9-11-7-12-5-6-13(11)20-12/h5-6,10-13H,2-4,7-9H2,1H3,(H,17,18)
InChIKeyNHXSZJLOOCXETN-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.15
Rot. Bonds8

About 2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethoxy)-2-oxoethyl]hexanoic acid

2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethoxy)-2-oxoethyl]hexanoic acid (PubChem CID 20649904) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethoxy)-2-oxoethyl]hexanoic acid.

Molecular Properties

Compound Name2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethoxy)-2-oxoethyl]hexanoic acid
PubChem CID20649904
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethoxy)-2-oxoethyl]hexanoic acid
SMILESCCCCC(CC(=O)OCC1CC2C=CC1O2)C(=O)O
InChIInChI=1S/C15H22O5/c1-2-3-4-10(15(17)18)8-14(16)19-9-11-7-12-5-6-13(11)20-12/h5-6,10-13H,2-4,7-9H2,1H3,(H,17,18)
InChIKeyNHXSZJLOOCXETN-UHFFFAOYSA-N
XLogP2.15
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethoxy)-2-oxoethyl]hexanoic acid?
The IUPAC name of 2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethoxy)-2-oxoethyl]hexanoic acid (CID 20649904) is 2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethoxy)-2-oxoethyl]hexanoic acid.
What is the SMILES notation for 2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethoxy)-2-oxoethyl]hexanoic acid?
The canonical SMILES for 2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethoxy)-2-oxoethyl]hexanoic acid is CCCCC(CC(=O)OCC1CC2C=CC1O2)C(=O)O.
What is the InChIKey of 2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethoxy)-2-oxoethyl]hexanoic acid?
The InChIKey is NHXSZJLOOCXETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-2-3-4-10(15(17)18)8-14(16)19-9-11-7-12-5-6-13(11)20-12/h5-6,10-13H,2-4,7-9H2,1H3,(H,17,18).
What are the key properties of 2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethoxy)-2-oxoethyl]hexanoic acid?
2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethoxy)-2-oxoethyl]hexanoic acid has a molecular weight of 282.34 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethoxy)-2-oxoethyl]hexanoic acid is sourced from PubChem (CID 20649904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).