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

C14H20NO4- — CID 73136003

IUPAC3-(hexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
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)/p-1
InChIKeyOINRSMJUULIMHA-UHFFFAOYSA-M
MW266.32 g/mol
LogP0.00
Rot. Bonds7

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

3-(hexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 73136003) has the molecular formula C14H20NO4- and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-(hexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name3-(hexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID73136003
Molecular FormulaC14H20NO4-
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Name3-(hexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
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)/p-1
InChIKeyOINRSMJUULIMHA-UHFFFAOYSA-M
XLogP0.00
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-carboxylate?
The IUPAC name of 3-(hexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 73136003) is 3-(hexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 3-(hexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 3-(hexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate 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-carboxylate?
The InChIKey is OINRSMJUULIMHA-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-(hexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
3-(hexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 266.32 g/mol, XLogP of 0.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 73136003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).