2-ethyl-6-(2,4,6-trioxo-1,3-diazinan-5-yl)hexanoic acid

C12H18N2O5 — CID 67798091

IUPAC2-ethyl-6-(2,4,6-trioxo-1,3-diazinan-5-yl)hexanoic acid
SMILESCCC(CCCCC1C(=O)NC(=O)NC1=O)C(=O)O
InChIInChI=1S/C12H18N2O5/c1-2-7(11(17)18)5-3-4-6-8-9(15)13-12(19)14-10(8)16/h7-8H,2-6H2,1H3,(H,17,18)(H2,13,14,15,16,19)
InChIKeyRKRNOSXJOGMAIA-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.64
Rot. Bonds7

About 2-ethyl-6-(2,4,6-trioxo-1,3-diazinan-5-yl)hexanoic acid

2-ethyl-6-(2,4,6-trioxo-1,3-diazinan-5-yl)hexanoic acid (PubChem CID 67798091) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is 2-ethyl-6-(2,4,6-trioxo-1,3-diazinan-5-yl)hexanoic acid.

Molecular Properties

Compound Name2-ethyl-6-(2,4,6-trioxo-1,3-diazinan-5-yl)hexanoic acid
PubChem CID67798091
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name2-ethyl-6-(2,4,6-trioxo-1,3-diazinan-5-yl)hexanoic acid
SMILESCCC(CCCCC1C(=O)NC(=O)NC1=O)C(=O)O
InChIInChI=1S/C12H18N2O5/c1-2-7(11(17)18)5-3-4-6-8-9(15)13-12(19)14-10(8)16/h7-8H,2-6H2,1H3,(H,17,18)(H2,13,14,15,16,19)
InChIKeyRKRNOSXJOGMAIA-UHFFFAOYSA-N
XLogP0.64
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-ethylhexanoic acid;palladium(2+)
CID 18629949
cobalt;bis(2-ethylhexanoic acid)
CID 85390748
2-ethylhexanoic acid;niobium
CID 87060397
copper 2-ethylhexanoic acid
CID 54604905
tetrakis(2-ethylhexanoic acid);hafnium
CID 140535448
bis(2-ethylhexanoic acid);manganese
CID 173402583
bis(2-ethylhexanoic acid);manganese(3+)
CID 175736722
2-ethyloctanoic acid;hexakis(hexane)
CID 173225823
barium(2+);2-ethylhexanoic acid;hydride
CID 172997422
(2R)-2-ethyldodecanoic acid
CID 98093060
2-ethylhexanoic acid;hexadecane
CID 174408772
cobalt;bis(2-ethylhexanoic acid);nickel
CID 173442875

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(2,4,6-trioxo-1,3-diazinan-5-yl)hexanoic acid?
The IUPAC name of 2-ethyl-6-(2,4,6-trioxo-1,3-diazinan-5-yl)hexanoic acid (CID 67798091) is 2-ethyl-6-(2,4,6-trioxo-1,3-diazinan-5-yl)hexanoic acid.
What is the SMILES notation for 2-ethyl-6-(2,4,6-trioxo-1,3-diazinan-5-yl)hexanoic acid?
The canonical SMILES for 2-ethyl-6-(2,4,6-trioxo-1,3-diazinan-5-yl)hexanoic acid is CCC(CCCCC1C(=O)NC(=O)NC1=O)C(=O)O.
What is the InChIKey of 2-ethyl-6-(2,4,6-trioxo-1,3-diazinan-5-yl)hexanoic acid?
The InChIKey is RKRNOSXJOGMAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-2-7(11(17)18)5-3-4-6-8-9(15)13-12(19)14-10(8)16/h7-8H,2-6H2,1H3,(H,17,18)(H2,13,14,15,16,19).
What are the key properties of 2-ethyl-6-(2,4,6-trioxo-1,3-diazinan-5-yl)hexanoic acid?
2-ethyl-6-(2,4,6-trioxo-1,3-diazinan-5-yl)hexanoic acid has a molecular weight of 270.28 g/mol, XLogP of 0.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(2,4,6-trioxo-1,3-diazinan-5-yl)hexanoic acid is sourced from PubChem (CID 67798091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).