5-(4-hydroxypentan-2-yl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

C12H18N2O4 — CID 534528

IUPAC5-(4-hydroxypentan-2-yl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCC1(C(C)CC(C)O)C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H18N2O4/c1-4-5-12(7(2)6-8(3)15)9(16)13-11(18)14-10(12)17/h4,7-8,15H,1,5-6H2,2-3H3,(H2,13,14,16,17,18)
InChIKeyUDJWOFMFUFEJJY-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.32
Rot. Bonds5

About 5-(4-hydroxypentan-2-yl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

5-(4-hydroxypentan-2-yl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 534528) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 5-(4-hydroxypentan-2-yl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(4-hydroxypentan-2-yl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID534528
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name5-(4-hydroxypentan-2-yl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCC1(C(C)CC(C)O)C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H18N2O4/c1-4-5-12(7(2)6-8(3)15)9(16)13-11(18)14-10(12)17/h4,7-8,15H,1,5-6H2,2-3H3,(H2,13,14,16,17,18)
InChIKeyUDJWOFMFUFEJJY-UHFFFAOYSA-N
XLogP0.32
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxypentan-2-yl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(4-hydroxypentan-2-yl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 534528) is 5-(4-hydroxypentan-2-yl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(4-hydroxypentan-2-yl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(4-hydroxypentan-2-yl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCC1(C(C)CC(C)O)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-(4-hydroxypentan-2-yl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is UDJWOFMFUFEJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-4-5-12(7(2)6-8(3)15)9(16)13-11(18)14-10(12)17/h4,7-8,15H,1,5-6H2,2-3H3,(H2,13,14,16,17,18).
What are the key properties of 5-(4-hydroxypentan-2-yl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
5-(4-hydroxypentan-2-yl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 254.29 g/mol, XLogP of 0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxypentan-2-yl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 534528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).