6-(2-ethylhexoxycarbonyl)-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylic acid

C16H24O5 — CID 88778220

IUPAC6-(2-ethylhexoxycarbonyl)-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylic acid
SMILESCCCCC(CC)COC(=O)C12C=CCCC1(C(=O)O)O2
InChIInChI=1S/C16H24O5/c1-3-5-8-12(4-2)11-20-14(19)16-10-7-6-9-15(16,21-16)13(17)18/h7,10,12H,3-6,8-9,11H2,1-2H3,(H,17,18)
InChIKeyXVTOGTQARCGMFI-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.69
Rot. Bonds8

About 6-(2-ethylhexoxycarbonyl)-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylic acid

6-(2-ethylhexoxycarbonyl)-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylic acid (PubChem CID 88778220) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is 6-(2-ethylhexoxycarbonyl)-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(2-ethylhexoxycarbonyl)-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylic acid
PubChem CID88778220
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name6-(2-ethylhexoxycarbonyl)-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylic acid
SMILESCCCCC(CC)COC(=O)C12C=CCCC1(C(=O)O)O2
InChIInChI=1S/C16H24O5/c1-3-5-8-12(4-2)11-20-14(19)16-10-7-6-9-15(16,21-16)13(17)18/h7,10,12H,3-6,8-9,11H2,1-2H3,(H,17,18)
InChIKeyXVTOGTQARCGMFI-UHFFFAOYSA-N
XLogP2.69
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-ethylhexoxycarbonyl)-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylic acid?
The IUPAC name of 6-(2-ethylhexoxycarbonyl)-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylic acid (CID 88778220) is 6-(2-ethylhexoxycarbonyl)-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylic acid.
What is the SMILES notation for 6-(2-ethylhexoxycarbonyl)-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylic acid?
The canonical SMILES for 6-(2-ethylhexoxycarbonyl)-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylic acid is CCCCC(CC)COC(=O)C12C=CCCC1(C(=O)O)O2.
What is the InChIKey of 6-(2-ethylhexoxycarbonyl)-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylic acid?
The InChIKey is XVTOGTQARCGMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-3-5-8-12(4-2)11-20-14(19)16-10-7-6-9-15(16,21-16)13(17)18/h7,10,12H,3-6,8-9,11H2,1-2H3,(H,17,18).
What are the key properties of 6-(2-ethylhexoxycarbonyl)-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylic acid?
6-(2-ethylhexoxycarbonyl)-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylic acid has a molecular weight of 296.36 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethylhexoxycarbonyl)-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylic acid is sourced from PubChem (CID 88778220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).