4,9,12-trioxadispiro[4.2.48.25]tetradecan-3-one

C11H16O4 — CID 22975702

IUPAC4,9,12-trioxadispiro[4.2.48.25]tetradecan-3-one
SMILESO=C1CCC2(CCC3(CC2)OCCO3)O1
InChIInChI=1S/C11H16O4/c12-9-1-2-10(15-9)3-5-11(6-4-10)13-7-8-14-11/h1-8H2
InChIKeyBVWSENKVTPCSQS-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.38
Rot. Bonds

About 4,9,12-trioxadispiro[4.2.48.25]tetradecan-3-one

4,9,12-trioxadispiro[4.2.48.25]tetradecan-3-one (PubChem CID 22975702) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 4,9,12-trioxadispiro[4.2.48.25]tetradecan-3-one.

Molecular Properties

Compound Name4,9,12-trioxadispiro[4.2.48.25]tetradecan-3-one
PubChem CID22975702
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name4,9,12-trioxadispiro[4.2.48.25]tetradecan-3-one
SMILESO=C1CCC2(CCC3(CC2)OCCO3)O1
InChIInChI=1S/C11H16O4/c12-9-1-2-10(15-9)3-5-11(6-4-10)13-7-8-14-11/h1-8H2
InChIKeyBVWSENKVTPCSQS-UHFFFAOYSA-N
XLogP1.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,9,12-trioxadispiro[4.2.48.25]tetradecan-3-one?
The IUPAC name of 4,9,12-trioxadispiro[4.2.48.25]tetradecan-3-one (CID 22975702) is 4,9,12-trioxadispiro[4.2.48.25]tetradecan-3-one.
What is the SMILES notation for 4,9,12-trioxadispiro[4.2.48.25]tetradecan-3-one?
The canonical SMILES for 4,9,12-trioxadispiro[4.2.48.25]tetradecan-3-one is O=C1CCC2(CCC3(CC2)OCCO3)O1.
What is the InChIKey of 4,9,12-trioxadispiro[4.2.48.25]tetradecan-3-one?
The InChIKey is BVWSENKVTPCSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c12-9-1-2-10(15-9)3-5-11(6-4-10)13-7-8-14-11/h1-8H2.
What are the key properties of 4,9,12-trioxadispiro[4.2.48.25]tetradecan-3-one?
4,9,12-trioxadispiro[4.2.48.25]tetradecan-3-one has a molecular weight of 212.24 g/mol, XLogP of 1.38, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,12-trioxadispiro[4.2.48.25]tetradecan-3-one is sourced from PubChem (CID 22975702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).