3-(2-ethylhexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H25NO4 — CID 4050889

IUPAC3-(2-ethylhexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCC(CC)CNC(=O)C1C2C=CC(O2)C1C(=O)O
InChIInChI=1S/C16H25NO4/c1-3-5-6-10(4-2)9-17-15(18)13-11-7-8-12(21-11)14(13)16(19)20/h7-8,10-14H,3-6,9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyZSKVQAPLQMBJCD-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.97
Rot. Bonds8

About 3-(2-ethylhexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(2-ethylhexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 4050889) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-(2-ethylhexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-ethylhexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID4050889
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name3-(2-ethylhexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCC(CC)CNC(=O)C1C2C=CC(O2)C1C(=O)O
InChIInChI=1S/C16H25NO4/c1-3-5-6-10(4-2)9-17-15(18)13-11-7-8-12(21-11)14(13)16(19)20/h7-8,10-14H,3-6,9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyZSKVQAPLQMBJCD-UHFFFAOYSA-N
XLogP1.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-(2-ethylhexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(2-ethylhexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 4050889) is 3-(2-ethylhexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(2-ethylhexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(2-ethylhexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCCCC(CC)CNC(=O)C1C2C=CC(O2)C1C(=O)O.
What is the InChIKey of 3-(2-ethylhexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is ZSKVQAPLQMBJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-3-5-6-10(4-2)9-17-15(18)13-11-7-8-12(21-11)14(13)16(19)20/h7-8,10-14H,3-6,9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-(2-ethylhexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(2-ethylhexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 295.38 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 4050889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).