butane;dodecan-2-one;octan-3-one;2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione

C37H68N4O6 — CID 142041898

IUPACbutane;dodecan-2-one;octan-3-one;2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione
SMILESCCCC.CCCCCC(=O)CC.CCCCCCCCCCC(C)=O.O=C=C1CNC(=O)CNC(=O)CNC(=O)C2CCCCN12
InChIInChI=1S/C13H18N4O4.C12H24O.C8H16O.C4H10/c18-8-9-5-14-11(19)6-15-12(20)7-16-13(21)10-3-1-2-4-17(9)10;1-3-4-5-6-7-8-9-10-11-12(2)13;1-3-5-6-7-8(9)4-2;1-3-4-2/h10H,1-7H2,(H,14,19)(H,15,20)(H,16,21);3-11H2,1-2H3;3-7H2,1-2H3;3-4H2,1-2H3
InChIKeyVGAWAOCFGVGVNZ-UHFFFAOYSA-N
MW664.97 g/mol
LogP6.38
Rot. Bonds15

About butane;dodecan-2-one;octan-3-one;2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione

butane;dodecan-2-one;octan-3-one;2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione (PubChem CID 142041898) has the molecular formula C37H68N4O6 and a molecular weight of 664.97 g/mol. Its IUPAC name is butane;dodecan-2-one;octan-3-one;2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione.

Molecular Properties

Compound Namebutane;dodecan-2-one;octan-3-one;2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione
PubChem CID142041898
Molecular FormulaC37H68N4O6
Molecular Weight664.97 g/mol
Exact Mass664.51
IUPAC Namebutane;dodecan-2-one;octan-3-one;2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione
SMILESCCCC.CCCCCC(=O)CC.CCCCCCCCCCC(C)=O.O=C=C1CNC(=O)CNC(=O)CNC(=O)C2CCCCN12
InChIInChI=1S/C13H18N4O4.C12H24O.C8H16O.C4H10/c18-8-9-5-14-11(19)6-15-12(20)7-16-13(21)10-3-1-2-4-17(9)10;1-3-4-5-6-7-8-9-10-11-12(2)13;1-3-5-6-7-8(9)4-2;1-3-4-2/h10H,1-7H2,(H,14,19)(H,15,20)(H,16,21);3-11H2,1-2H3;3-7H2,1-2H3;3-4H2,1-2H3
InChIKeyVGAWAOCFGVGVNZ-UHFFFAOYSA-N
XLogP6.38
TPSA141.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.97
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butane;dodecan-2-one;octan-3-one;2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione?
The IUPAC name of butane;dodecan-2-one;octan-3-one;2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione (CID 142041898) is butane;dodecan-2-one;octan-3-one;2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione.
What is the SMILES notation for butane;dodecan-2-one;octan-3-one;2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione?
The canonical SMILES for butane;dodecan-2-one;octan-3-one;2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione is CCCC.CCCCCC(=O)CC.CCCCCCCCCCC(C)=O.O=C=C1CNC(=O)CNC(=O)CNC(=O)C2CCCCN12.
What is the InChIKey of butane;dodecan-2-one;octan-3-one;2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione?
The InChIKey is VGAWAOCFGVGVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4.C12H24O.C8H16O.C4H10/c18-8-9-5-14-11(19)6-15-12(20)7-16-13(21)10-3-1-2-4-17(9)10;1-3-4-5-6-7-8-9-10-11-12(2)13;1-3-5-6-7-8(9)4-2;1-3-4-2/h10H,1-7H2,(H,14,19)(H,15,20)(H,16,21);3-11H2,1-2H3;3-7H2,1-2H3;3-4H2,1-2H3.
What are the key properties of butane;dodecan-2-one;octan-3-one;2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione?
butane;dodecan-2-one;octan-3-one;2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione has a molecular weight of 664.97 g/mol, XLogP of 6.38, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butane;dodecan-2-one;octan-3-one;2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione is sourced from PubChem (CID 142041898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).