2-[N-(3-hydroxypropyl)-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione

C16H27NO3 — CID 123639132

IUPAC2-[N-(3-hydroxypropyl)-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC(C)C/C(=N\CCCO)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C16H27NO3/c1-11(2)8-12(17-6-5-7-18)15-13(19)9-16(3,4)10-14(15)20/h11,15,18H,5-10H2,1-4H3/b17-12+
InChIKeyZSQLPTLLAYIJKK-SFQUDFHCSA-N
MW281.40 g/mol
LogP2.43
Rot. Bonds6

About 2-[N-(3-hydroxypropyl)-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione

2-[N-(3-hydroxypropyl)-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 123639132) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-[N-(3-hydroxypropyl)-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[N-(3-hydroxypropyl)-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID123639132
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name2-[N-(3-hydroxypropyl)-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC(C)C/C(=N\CCCO)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C16H27NO3/c1-11(2)8-12(17-6-5-7-18)15-13(19)9-16(3,4)10-14(15)20/h11,15,18H,5-10H2,1-4H3/b17-12+
InChIKeyZSQLPTLLAYIJKK-SFQUDFHCSA-N
XLogP2.43
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.43
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-[N-(3-hydroxypropyl)-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[N-(3-hydroxypropyl)-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione (CID 123639132) is 2-[N-(3-hydroxypropyl)-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[N-(3-hydroxypropyl)-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[N-(3-hydroxypropyl)-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione is CC(C)C/C(=N\CCCO)C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[N-(3-hydroxypropyl)-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is ZSQLPTLLAYIJKK-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H27NO3/c1-11(2)8-12(17-6-5-7-18)15-13(19)9-16(3,4)10-14(15)20/h11,15,18H,5-10H2,1-4H3/b17-12+.
What are the key properties of 2-[N-(3-hydroxypropyl)-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[N-(3-hydroxypropyl)-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 281.40 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(3-hydroxypropyl)-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 123639132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).