4,4-dimethyl-3,5,8,12-tetraoxadispiro[5.0.57.36]pentadecan-2-one

C13H20O5 — CID 10848663

IUPAC4,4-dimethyl-3,5,8,12-tetraoxadispiro[5.0.57.36]pentadecan-2-one
SMILESCC1(C)OC(=O)CC2(CCCC23OCCCO3)O1
InChIInChI=1S/C13H20O5/c1-11(2)17-10(14)9-12(18-11)5-3-6-13(12)15-7-4-8-16-13/h3-9H2,1-2H3
InChIKeyDCOFXOCKQZBHLI-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.74
Rot. Bonds

About 4,4-dimethyl-3,5,8,12-tetraoxadispiro[5.0.57.36]pentadecan-2-one

4,4-dimethyl-3,5,8,12-tetraoxadispiro[5.0.57.36]pentadecan-2-one (PubChem CID 10848663) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is 4,4-dimethyl-3,5,8,12-tetraoxadispiro[5.0.57.36]pentadecan-2-one.

Molecular Properties

Compound Name4,4-dimethyl-3,5,8,12-tetraoxadispiro[5.0.57.36]pentadecan-2-one
PubChem CID10848663
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name4,4-dimethyl-3,5,8,12-tetraoxadispiro[5.0.57.36]pentadecan-2-one
SMILESCC1(C)OC(=O)CC2(CCCC23OCCCO3)O1
InChIInChI=1S/C13H20O5/c1-11(2)17-10(14)9-12(18-11)5-3-6-13(12)15-7-4-8-16-13/h3-9H2,1-2H3
InChIKeyDCOFXOCKQZBHLI-UHFFFAOYSA-N
XLogP1.74
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8,8-Dimethyl-1,4,7,9-tetraoxadispiro[4.0.56.35]tetradecan-10-one
CID 10681626
methyl 2-[(3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]acetate
CID 11622604
methyl 2-[(3aS,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]acetate
CID 11694204

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3,5,8,12-tetraoxadispiro[5.0.57.36]pentadecan-2-one?
The IUPAC name of 4,4-dimethyl-3,5,8,12-tetraoxadispiro[5.0.57.36]pentadecan-2-one (CID 10848663) is 4,4-dimethyl-3,5,8,12-tetraoxadispiro[5.0.57.36]pentadecan-2-one.
What is the SMILES notation for 4,4-dimethyl-3,5,8,12-tetraoxadispiro[5.0.57.36]pentadecan-2-one?
The canonical SMILES for 4,4-dimethyl-3,5,8,12-tetraoxadispiro[5.0.57.36]pentadecan-2-one is CC1(C)OC(=O)CC2(CCCC23OCCCO3)O1.
What is the InChIKey of 4,4-dimethyl-3,5,8,12-tetraoxadispiro[5.0.57.36]pentadecan-2-one?
The InChIKey is DCOFXOCKQZBHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-11(2)17-10(14)9-12(18-11)5-3-6-13(12)15-7-4-8-16-13/h3-9H2,1-2H3.
What are the key properties of 4,4-dimethyl-3,5,8,12-tetraoxadispiro[5.0.57.36]pentadecan-2-one?
4,4-dimethyl-3,5,8,12-tetraoxadispiro[5.0.57.36]pentadecan-2-one has a molecular weight of 256.30 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3,5,8,12-tetraoxadispiro[5.0.57.36]pentadecan-2-one is sourced from PubChem (CID 10848663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).