2-(3-hydroxypropyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione

C12H19NO3 — CID 6999451

IUPAC2-(3-hydroxypropyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(/C=N/CCCO)C(=O)C1
InChIInChI=1S/C12H19NO3/c1-12(2)6-10(15)9(11(16)7-12)8-13-4-3-5-14/h8-9,14H,3-7H2,1-2H3/b13-8+
InChIKeyVZNZTALRSXPRGF-MDWZMJQESA-N
MW225.29 g/mol
LogP1.01
Rot. Bonds4

About 2-(3-hydroxypropyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione

2-(3-hydroxypropyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 6999451) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-(3-hydroxypropyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(3-hydroxypropyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione
PubChem CID6999451
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name2-(3-hydroxypropyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(/C=N/CCCO)C(=O)C1
InChIInChI=1S/C12H19NO3/c1-12(2)6-10(15)9(11(16)7-12)8-13-4-3-5-14/h8-9,14H,3-7H2,1-2H3/b13-8+
InChIKeyVZNZTALRSXPRGF-MDWZMJQESA-N
XLogP1.01
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.01
H-Bond Donors ≤ 51
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-(3-hydroxypropyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione (CID 6999451) is 2-(3-hydroxypropyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(3-hydroxypropyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-(3-hydroxypropyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(/C=N/CCCO)C(=O)C1.
What is the InChIKey of 2-(3-hydroxypropyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is VZNZTALRSXPRGF-MDWZMJQESA-N. The full InChI is InChI=1S/C12H19NO3/c1-12(2)6-10(15)9(11(16)7-12)8-13-4-3-5-14/h8-9,14H,3-7H2,1-2H3/b13-8+.
What are the key properties of 2-(3-hydroxypropyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione?
2-(3-hydroxypropyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 225.29 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 6999451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).