3,3-dimethyl-1,5-dioxacyclohexadecane-6,16-dione

C16H28O4 — CID 70605767

IUPAC3,3-dimethyl-1,5-dioxacyclohexadecane-6,16-dione
SMILESCC1(C)COC(=O)CCCCCCCCCC(=O)OC1
InChIInChI=1S/C16H28O4/c1-16(2)12-19-14(17)10-8-6-4-3-5-7-9-11-15(18)20-13-16/h3-13H2,1-2H3
InChIKeyQSQJOYLUODMJNY-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.62
Rot. Bonds

About 3,3-dimethyl-1,5-dioxacyclohexadecane-6,16-dione

3,3-dimethyl-1,5-dioxacyclohexadecane-6,16-dione (PubChem CID 70605767) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 3,3-dimethyl-1,5-dioxacyclohexadecane-6,16-dione.

Molecular Properties

Compound Name3,3-dimethyl-1,5-dioxacyclohexadecane-6,16-dione
PubChem CID70605767
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name3,3-dimethyl-1,5-dioxacyclohexadecane-6,16-dione
SMILESCC1(C)COC(=O)CCCCCCCCCC(=O)OC1
InChIInChI=1S/C16H28O4/c1-16(2)12-19-14(17)10-8-6-4-3-5-7-9-11-15(18)20-13-16/h3-13H2,1-2H3
InChIKeyQSQJOYLUODMJNY-UHFFFAOYSA-N
XLogP3.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1,5-dioxacyclohexadecane-6,16-dione?
The IUPAC name of 3,3-dimethyl-1,5-dioxacyclohexadecane-6,16-dione (CID 70605767) is 3,3-dimethyl-1,5-dioxacyclohexadecane-6,16-dione.
What is the SMILES notation for 3,3-dimethyl-1,5-dioxacyclohexadecane-6,16-dione?
The canonical SMILES for 3,3-dimethyl-1,5-dioxacyclohexadecane-6,16-dione is CC1(C)COC(=O)CCCCCCCCCC(=O)OC1.
What is the InChIKey of 3,3-dimethyl-1,5-dioxacyclohexadecane-6,16-dione?
The InChIKey is QSQJOYLUODMJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-16(2)12-19-14(17)10-8-6-4-3-5-7-9-11-15(18)20-13-16/h3-13H2,1-2H3.
What are the key properties of 3,3-dimethyl-1,5-dioxacyclohexadecane-6,16-dione?
3,3-dimethyl-1,5-dioxacyclohexadecane-6,16-dione has a molecular weight of 284.40 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1,5-dioxacyclohexadecane-6,16-dione is sourced from PubChem (CID 70605767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).