5-(3-hydroxypropyliminomethyl)-2,2-dimethyl-1,3-dioxane-4,6-dione

C10H15NO5 — CID 7057056

IUPAC5-(3-hydroxypropyliminomethyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(/C=N/CCCO)C(=O)O1
InChIInChI=1S/C10H15NO5/c1-10(2)15-8(13)7(9(14)16-10)6-11-4-3-5-12/h6-7,12H,3-5H2,1-2H3/b11-6+
InChIKeyWFFWECAVMSVZMX-IZZDOVSWSA-N
MW229.23 g/mol
LogP-0.11
Rot. Bonds4

About 5-(3-hydroxypropyliminomethyl)-2,2-dimethyl-1,3-dioxane-4,6-dione

5-(3-hydroxypropyliminomethyl)-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 7057056) has the molecular formula C10H15NO5 and a molecular weight of 229.23 g/mol. Its IUPAC name is 5-(3-hydroxypropyliminomethyl)-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-(3-hydroxypropyliminomethyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID7057056
Molecular FormulaC10H15NO5
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Name5-(3-hydroxypropyliminomethyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(/C=N/CCCO)C(=O)O1
InChIInChI=1S/C10H15NO5/c1-10(2)15-8(13)7(9(14)16-10)6-11-4-3-5-12/h6-7,12H,3-5H2,1-2H3/b11-6+
InChIKeyWFFWECAVMSVZMX-IZZDOVSWSA-N
XLogP-0.11
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxypropyliminomethyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-(3-hydroxypropyliminomethyl)-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 7057056) is 5-(3-hydroxypropyliminomethyl)-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-(3-hydroxypropyliminomethyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-(3-hydroxypropyliminomethyl)-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(/C=N/CCCO)C(=O)O1.
What is the InChIKey of 5-(3-hydroxypropyliminomethyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is WFFWECAVMSVZMX-IZZDOVSWSA-N. The full InChI is InChI=1S/C10H15NO5/c1-10(2)15-8(13)7(9(14)16-10)6-11-4-3-5-12/h6-7,12H,3-5H2,1-2H3/b11-6+.
What are the key properties of 5-(3-hydroxypropyliminomethyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-(3-hydroxypropyliminomethyl)-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 229.23 g/mol, XLogP of -0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxypropyliminomethyl)-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 7057056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).