3,3-dimethyl-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

C14H20N2O6 — CID 154383024

IUPAC3,3-dimethyl-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
SMILESCC1(C)OC(=O)CCNC(=O)CNC(=O)C=CCCOC1=O
InChIInChI=1S/C14H20N2O6/c1-14(2)13(20)21-8-4-3-5-10(17)16-9-11(18)15-7-6-12(19)22-14/h3,5H,4,6-9H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyMPLIQXHUFJHMDI-UHFFFAOYSA-N
MW312.32 g/mol
LogP-0.57
Rot. Bonds

About 3,3-dimethyl-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

3,3-dimethyl-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone (PubChem CID 154383024) has the molecular formula C14H20N2O6 and a molecular weight of 312.32 g/mol. Its IUPAC name is 3,3-dimethyl-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone.

Molecular Properties

Compound Name3,3-dimethyl-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
PubChem CID154383024
Molecular FormulaC14H20N2O6
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Name3,3-dimethyl-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
SMILESCC1(C)OC(=O)CCNC(=O)CNC(=O)C=CCCOC1=O
InChIInChI=1S/C14H20N2O6/c1-14(2)13(20)21-8-4-3-5-10(17)16-9-11(18)15-7-6-12(19)22-14/h3,5H,4,6-9H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyMPLIQXHUFJHMDI-UHFFFAOYSA-N
XLogP-0.57
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone?
The IUPAC name of 3,3-dimethyl-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone (CID 154383024) is 3,3-dimethyl-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone.
What is the SMILES notation for 3,3-dimethyl-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone?
The canonical SMILES for 3,3-dimethyl-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone is CC1(C)OC(=O)CCNC(=O)CNC(=O)C=CCCOC1=O.
What is the InChIKey of 3,3-dimethyl-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone?
The InChIKey is MPLIQXHUFJHMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6/c1-14(2)13(20)21-8-4-3-5-10(17)16-9-11(18)15-7-6-12(19)22-14/h3,5H,4,6-9H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 3,3-dimethyl-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone?
3,3-dimethyl-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone has a molecular weight of 312.32 g/mol, XLogP of -0.57, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone is sourced from PubChem (CID 154383024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).