2,5,8,11-tetraoxabicyclo[10.4.0]hexadec-13-ene

C12H20O4 — CID 123498382

IUPAC2,5,8,11-tetraoxabicyclo[10.4.0]hexadec-13-ene
SMILESC1=CC2OCCOCCOCCOC2CC1
InChIInChI=1S/C12H20O4/c1-2-4-12-11(3-1)15-9-7-13-5-6-14-8-10-16-12/h1,3,11-12H,2,4-10H2
InChIKeyNPSQIWHWFPODDE-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.15
Rot. Bonds

About 2,5,8,11-tetraoxabicyclo[10.4.0]hexadec-13-ene

2,5,8,11-tetraoxabicyclo[10.4.0]hexadec-13-ene (PubChem CID 123498382) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2,5,8,11-tetraoxabicyclo[10.4.0]hexadec-13-ene.

Molecular Properties

Compound Name2,5,8,11-tetraoxabicyclo[10.4.0]hexadec-13-ene
PubChem CID123498382
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2,5,8,11-tetraoxabicyclo[10.4.0]hexadec-13-ene
SMILESC1=CC2OCCOCCOCCOC2CC1
InChIInChI=1S/C12H20O4/c1-2-4-12-11(3-1)15-9-7-13-5-6-14-8-10-16-12/h1,3,11-12H,2,4-10H2
InChIKeyNPSQIWHWFPODDE-UHFFFAOYSA-N
XLogP1.15
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,5,8,11-tetraoxabicyclo[10.4.0]hexadec-13-ene?
The IUPAC name of 2,5,8,11-tetraoxabicyclo[10.4.0]hexadec-13-ene (CID 123498382) is 2,5,8,11-tetraoxabicyclo[10.4.0]hexadec-13-ene.
What is the SMILES notation for 2,5,8,11-tetraoxabicyclo[10.4.0]hexadec-13-ene?
The canonical SMILES for 2,5,8,11-tetraoxabicyclo[10.4.0]hexadec-13-ene is C1=CC2OCCOCCOCCOC2CC1.
What is the InChIKey of 2,5,8,11-tetraoxabicyclo[10.4.0]hexadec-13-ene?
The InChIKey is NPSQIWHWFPODDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-2-4-12-11(3-1)15-9-7-13-5-6-14-8-10-16-12/h1,3,11-12H,2,4-10H2.
What are the key properties of 2,5,8,11-tetraoxabicyclo[10.4.0]hexadec-13-ene?
2,5,8,11-tetraoxabicyclo[10.4.0]hexadec-13-ene has a molecular weight of 228.29 g/mol, XLogP of 1.15, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,11-tetraoxabicyclo[10.4.0]hexadec-13-ene is sourced from PubChem (CID 123498382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).