4-(2-methylprop-2-enoyloxymethyl)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H20O7 — CID 54396537

IUPAC4-(2-methylprop-2-enoyloxymethyl)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC=C(C)C(=O)OCC12C=CC(O1)C(C(=O)O)C2C(=O)OCCC
InChIInChI=1S/C16H20O7/c1-4-7-21-15(20)12-11(13(17)18)10-5-6-16(12,23-10)8-22-14(19)9(2)3/h5-6,10-12H,2,4,7-8H2,1,3H3,(H,17,18)
InChIKeyVKJCPRAUBLGPDT-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.08
Rot. Bonds7

About 4-(2-methylprop-2-enoyloxymethyl)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

4-(2-methylprop-2-enoyloxymethyl)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 54396537) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoyloxymethyl)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylprop-2-enoyloxymethyl)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID54396537
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Name4-(2-methylprop-2-enoyloxymethyl)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC=C(C)C(=O)OCC12C=CC(O1)C(C(=O)O)C2C(=O)OCCC
InChIInChI=1S/C16H20O7/c1-4-7-21-15(20)12-11(13(17)18)10-5-6-16(12,23-10)8-22-14(19)9(2)3/h5-6,10-12H,2,4,7-8H2,1,3H3,(H,17,18)
InChIKeyVKJCPRAUBLGPDT-UHFFFAOYSA-N
XLogP1.08
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enoyloxymethyl)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 4-(2-methylprop-2-enoyloxymethyl)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 54396537) is 4-(2-methylprop-2-enoyloxymethyl)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 4-(2-methylprop-2-enoyloxymethyl)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 4-(2-methylprop-2-enoyloxymethyl)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is C=C(C)C(=O)OCC12C=CC(O1)C(C(=O)O)C2C(=O)OCCC.
What is the InChIKey of 4-(2-methylprop-2-enoyloxymethyl)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is VKJCPRAUBLGPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O7/c1-4-7-21-15(20)12-11(13(17)18)10-5-6-16(12,23-10)8-22-14(19)9(2)3/h5-6,10-12H,2,4,7-8H2,1,3H3,(H,17,18).
What are the key properties of 4-(2-methylprop-2-enoyloxymethyl)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
4-(2-methylprop-2-enoyloxymethyl)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 324.33 g/mol, XLogP of 1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enoyloxymethyl)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 54396537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).