(E)-5-oxo-5-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)pent-3-enoic acid

C14H18N2O6 — CID 18408274

IUPAC(E)-5-oxo-5-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)pent-3-enoic acid
SMILESCCCC(C)C1(C(=O)/C=C/CC(=O)O)C(=O)NC(=O)NC1=O
InChIInChI=1S/C14H18N2O6/c1-3-5-8(2)14(9(17)6-4-7-10(18)19)11(20)15-13(22)16-12(14)21/h4,6,8H,3,5,7H2,1-2H3,(H,18,19)(H2,15,16,20,21,22)/b6-4+
InChIKeyBNRVJGNTMRVSIU-GQCTYLIASA-N
MW310.31 g/mol
LogP0.38
Rot. Bonds7

About (E)-5-oxo-5-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)pent-3-enoic acid

(E)-5-oxo-5-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)pent-3-enoic acid (PubChem CID 18408274) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is (E)-5-oxo-5-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)pent-3-enoic acid.

Molecular Properties

Compound Name(E)-5-oxo-5-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)pent-3-enoic acid
PubChem CID18408274
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Name(E)-5-oxo-5-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)pent-3-enoic acid
SMILESCCCC(C)C1(C(=O)/C=C/CC(=O)O)C(=O)NC(=O)NC1=O
InChIInChI=1S/C14H18N2O6/c1-3-5-8(2)14(9(17)6-4-7-10(18)19)11(20)15-13(22)16-12(14)21/h4,6,8H,3,5,7H2,1-2H3,(H,18,19)(H2,15,16,20,21,22)/b6-4+
InChIKeyBNRVJGNTMRVSIU-GQCTYLIASA-N
XLogP0.38
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-5-oxo-5-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)pent-3-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

sodium;azane;5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione;hydride
CID 173189640
(Z)-5-oxohex-3-enoic acid
CID 14088633
5-methylnon-3-enoic acid
CID 73071370
5-[(E)-pent-2-en-3-yl]-5-propan-2-yl-1,3-diazinane-2,4,6-trione
CID 5381892
(E,5R)-5-methylhept-3-enoic acid
CID 11636814
5-pentan-2-yl-5-(1-phenylmethoxyethyl)-1,3-diazinane-2,4,6-trione
CID 134092691
sodium 5-[(E)-pent-2-en-3-yl]-5-propan-2-yl-1,3-diazinane-2,4,6-trione
CID 54600109
3-[5-(hydroxyamino)-2,4,6-trioxo-1,3-diazinan-5-yl]propanoic acid
CID 118541146
5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione;hydrofluoride
CID 70470534
5-(hydroxyamino)-5-(2-methylpropyl)-1,3-diazinane-2,4,6-trione
CID 118541147
5,7-dimethyloct-3-enoic acid
CID 162716826
2-[5-(2-methylpropyl)-2,4,6-trioxo-1,3-diazinan-5-yl]acetic acid
CID 10728842

Frequently Asked Questions

What is the IUPAC name of (E)-5-oxo-5-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)pent-3-enoic acid?
The IUPAC name of (E)-5-oxo-5-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)pent-3-enoic acid (CID 18408274) is (E)-5-oxo-5-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)pent-3-enoic acid.
What is the SMILES notation for (E)-5-oxo-5-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)pent-3-enoic acid?
The canonical SMILES for (E)-5-oxo-5-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)pent-3-enoic acid is CCCC(C)C1(C(=O)/C=C/CC(=O)O)C(=O)NC(=O)NC1=O.
What is the InChIKey of (E)-5-oxo-5-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)pent-3-enoic acid?
The InChIKey is BNRVJGNTMRVSIU-GQCTYLIASA-N. The full InChI is InChI=1S/C14H18N2O6/c1-3-5-8(2)14(9(17)6-4-7-10(18)19)11(20)15-13(22)16-12(14)21/h4,6,8H,3,5,7H2,1-2H3,(H,18,19)(H2,15,16,20,21,22)/b6-4+.
What are the key properties of (E)-5-oxo-5-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)pent-3-enoic acid?
(E)-5-oxo-5-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)pent-3-enoic acid has a molecular weight of 310.31 g/mol, XLogP of 0.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-oxo-5-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)pent-3-enoic acid is sourced from PubChem (CID 18408274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).