1-hydroxy-5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

C12H18N2O4 — CID 71749338

IUPAC1-hydroxy-5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCC1(C(C)CCC)C(=O)NC(=O)N(O)C1=O
InChIInChI=1S/C12H18N2O4/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14(18)10(12)16/h5,8,18H,2,4,6-7H2,1,3H3,(H,13,15,17)
InChIKeyTYYWAPULIILYTB-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.45
Rot. Bonds5

About 1-hydroxy-5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

1-hydroxy-5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 71749338) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-hydroxy-5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-hydroxy-5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID71749338
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name1-hydroxy-5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCC1(C(C)CCC)C(=O)NC(=O)N(O)C1=O
InChIInChI=1S/C12H18N2O4/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14(18)10(12)16/h5,8,18H,2,4,6-7H2,1,3H3,(H,13,15,17)
InChIKeyTYYWAPULIILYTB-UHFFFAOYSA-N
XLogP1.45
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-hydroxy-5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 71749338) is 1-hydroxy-5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-hydroxy-5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-hydroxy-5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCC1(C(C)CCC)C(=O)NC(=O)N(O)C1=O.
What is the InChIKey of 1-hydroxy-5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is TYYWAPULIILYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14(18)10(12)16/h5,8,18H,2,4,6-7H2,1,3H3,(H,13,15,17).
What are the key properties of 1-hydroxy-5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
1-hydroxy-5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 254.29 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 71749338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).