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

C14H21NO4 — CID 3391252

IUPAC3-(hexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCCCNC(=O)C1C2C=CC(O2)C1C(=O)O
InChIInChI=1S/C14H21NO4/c1-2-3-4-5-8-15-13(16)11-9-6-7-10(19-9)12(11)14(17)18/h6-7,9-12H,2-5,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyOINRSMJUULIMHA-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.34
Rot. Bonds7

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

3-(hexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 3391252) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 3-(hexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(hexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID3391252
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name3-(hexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCCCNC(=O)C1C2C=CC(O2)C1C(=O)O
InChIInChI=1S/C14H21NO4/c1-2-3-4-5-8-15-13(16)11-9-6-7-10(19-9)12(11)14(17)18/h6-7,9-12H,2-5,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyOINRSMJUULIMHA-UHFFFAOYSA-N
XLogP1.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-(hexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(hexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 3391252) is 3-(hexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(hexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(hexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCCCCCNC(=O)C1C2C=CC(O2)C1C(=O)O.
What is the InChIKey of 3-(hexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is OINRSMJUULIMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-2-3-4-5-8-15-13(16)11-9-6-7-10(19-9)12(11)14(17)18/h6-7,9-12H,2-5,8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-(hexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(hexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 267.32 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 3391252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).