2,2,12,12-tetramethyl-1,13-bis(3-oxo-1,2-oxazol-5-yl)tridecane-5,9-dione

C23H34N2O6 — CID 23431432

IUPAC2,2,12,12-tetramethyl-1,13-bis(3-oxo-1,2-oxazol-5-yl)tridecane-5,9-dione
SMILESCC(C)(CCC(=O)CCCC(=O)CCC(C)(C)Cc1cc(=O)[nH]o1)Cc1cc(=O)[nH]o1
InChIInChI=1S/C23H34N2O6/c1-22(2,14-18-12-20(28)24-30-18)10-8-16(26)6-5-7-17(27)9-11-23(3,4)15-19-13-21(29)25-31-19/h12-13H,5-11,14-15H2,1-4H3,(H,24,28)(H,25,29)
InChIKeyKJGZECBNTMDLSK-UHFFFAOYSA-N
MW434.53 g/mol
LogP3.96
Rot. Bonds14

About 2,2,12,12-tetramethyl-1,13-bis(3-oxo-1,2-oxazol-5-yl)tridecane-5,9-dione

2,2,12,12-tetramethyl-1,13-bis(3-oxo-1,2-oxazol-5-yl)tridecane-5,9-dione (PubChem CID 23431432) has the molecular formula C23H34N2O6 and a molecular weight of 434.53 g/mol. Its IUPAC name is 2,2,12,12-tetramethyl-1,13-bis(3-oxo-1,2-oxazol-5-yl)tridecane-5,9-dione.

Molecular Properties

Compound Name2,2,12,12-tetramethyl-1,13-bis(3-oxo-1,2-oxazol-5-yl)tridecane-5,9-dione
PubChem CID23431432
Molecular FormulaC23H34N2O6
Molecular Weight434.53 g/mol
Exact Mass434.24
IUPAC Name2,2,12,12-tetramethyl-1,13-bis(3-oxo-1,2-oxazol-5-yl)tridecane-5,9-dione
SMILESCC(C)(CCC(=O)CCCC(=O)CCC(C)(C)Cc1cc(=O)[nH]o1)Cc1cc(=O)[nH]o1
InChIInChI=1S/C23H34N2O6/c1-22(2,14-18-12-20(28)24-30-18)10-8-16(26)6-5-7-17(27)9-11-23(3,4)15-19-13-21(29)25-31-19/h12-13H,5-11,14-15H2,1-4H3,(H,24,28)(H,25,29)
InChIKeyKJGZECBNTMDLSK-UHFFFAOYSA-N
XLogP3.96
TPSA126.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,12,12-tetramethyl-1,13-bis(3-oxo-1,2-oxazol-5-yl)tridecane-5,9-dione?
The IUPAC name of 2,2,12,12-tetramethyl-1,13-bis(3-oxo-1,2-oxazol-5-yl)tridecane-5,9-dione (CID 23431432) is 2,2,12,12-tetramethyl-1,13-bis(3-oxo-1,2-oxazol-5-yl)tridecane-5,9-dione.
What is the SMILES notation for 2,2,12,12-tetramethyl-1,13-bis(3-oxo-1,2-oxazol-5-yl)tridecane-5,9-dione?
The canonical SMILES for 2,2,12,12-tetramethyl-1,13-bis(3-oxo-1,2-oxazol-5-yl)tridecane-5,9-dione is CC(C)(CCC(=O)CCCC(=O)CCC(C)(C)Cc1cc(=O)[nH]o1)Cc1cc(=O)[nH]o1.
What is the InChIKey of 2,2,12,12-tetramethyl-1,13-bis(3-oxo-1,2-oxazol-5-yl)tridecane-5,9-dione?
The InChIKey is KJGZECBNTMDLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O6/c1-22(2,14-18-12-20(28)24-30-18)10-8-16(26)6-5-7-17(27)9-11-23(3,4)15-19-13-21(29)25-31-19/h12-13H,5-11,14-15H2,1-4H3,(H,24,28)(H,25,29).
What are the key properties of 2,2,12,12-tetramethyl-1,13-bis(3-oxo-1,2-oxazol-5-yl)tridecane-5,9-dione?
2,2,12,12-tetramethyl-1,13-bis(3-oxo-1,2-oxazol-5-yl)tridecane-5,9-dione has a molecular weight of 434.53 g/mol, XLogP of 3.96, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,12,12-tetramethyl-1,13-bis(3-oxo-1,2-oxazol-5-yl)tridecane-5,9-dione is sourced from PubChem (CID 23431432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).