1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene

C10H14O4 — CID 91704511

IUPAC1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene
SMILESC1=CC2(CCC13OCCO3)OCCO2
InChIInChI=1S/C10H14O4/c1-2-10(13-7-8-14-10)4-3-9(1)11-5-6-12-9/h1-2H,3-8H2
InChIKeyMPQDOWCJIVZOHK-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.82
Rot. Bonds

About 1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene

1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene (PubChem CID 91704511) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene.

Molecular Properties

Compound Name1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene
PubChem CID91704511
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene
SMILESC1=CC2(CCC13OCCO3)OCCO2
InChIInChI=1S/C10H14O4/c1-2-10(13-7-8-14-10)4-3-9(1)11-5-6-12-9/h1-2H,3-8H2
InChIKeyMPQDOWCJIVZOHK-UHFFFAOYSA-N
XLogP0.82
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.82
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 1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene?
The IUPAC name of 1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene (CID 91704511) is 1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene.
What is the SMILES notation for 1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene?
The canonical SMILES for 1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene is C1=CC2(CCC13OCCO3)OCCO2.
What is the InChIKey of 1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene?
The InChIKey is MPQDOWCJIVZOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-2-10(13-7-8-14-10)4-3-9(1)11-5-6-12-9/h1-2H,3-8H2.
What are the key properties of 1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene?
1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene has a molecular weight of 198.22 g/mol, XLogP of 0.82, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene is sourced from PubChem (CID 91704511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).