2,5-dimethylhexan-2-ol;N'-hydroxy-2-methylpropanimidamide;4-methylpentanenitrile;4-methylpentanoic acid

C24H51N3O4 — CID 172984566

IUPAC2,5-dimethylhexan-2-ol;N'-hydroxy-2-methylpropanimidamide;4-methylpentanenitrile;4-methylpentanoic acid
SMILESCC(C)/C(N)=N/O.CC(C)CCC#N.CC(C)CCC(=O)O.CC(C)CCC(C)(C)O
InChIInChI=1S/C8H18O.C6H11N.C6H12O2.C4H10N2O/c1-7(2)5-6-8(3,4)9;1-6(2)4-3-5-7;1-5(2)3-4-6(7)8;1-3(2)4(5)6-7/h7,9H,5-6H2,1-4H3;6H,3-4H2,1-2H3;5H,3-4H2,1-2H3,(H,7,8);3,7H,1-2H3,(H2,5,6)
InChIKeyKRGHIAOAOLXYNI-UHFFFAOYSA-N
MW445.69 g/mol
LogP6.04
Rot. Bonds9

About 2,5-dimethylhexan-2-ol;N'-hydroxy-2-methylpropanimidamide;4-methylpentanenitrile;4-methylpentanoic acid

2,5-dimethylhexan-2-ol;N'-hydroxy-2-methylpropanimidamide;4-methylpentanenitrile;4-methylpentanoic acid (PubChem CID 172984566) has the molecular formula C24H51N3O4 and a molecular weight of 445.69 g/mol. Its IUPAC name is 2,5-dimethylhexan-2-ol;N'-hydroxy-2-methylpropanimidamide;4-methylpentanenitrile;4-methylpentanoic acid.

Molecular Properties

Compound Name2,5-dimethylhexan-2-ol;N'-hydroxy-2-methylpropanimidamide;4-methylpentanenitrile;4-methylpentanoic acid
PubChem CID172984566
Molecular FormulaC24H51N3O4
Molecular Weight445.69 g/mol
Exact Mass445.39
IUPAC Name2,5-dimethylhexan-2-ol;N'-hydroxy-2-methylpropanimidamide;4-methylpentanenitrile;4-methylpentanoic acid
SMILESCC(C)/C(N)=N/O.CC(C)CCC#N.CC(C)CCC(=O)O.CC(C)CCC(C)(C)O
InChIInChI=1S/C8H18O.C6H11N.C6H12O2.C4H10N2O/c1-7(2)5-6-8(3,4)9;1-6(2)4-3-5-7;1-5(2)3-4-6(7)8;1-3(2)4(5)6-7/h7,9H,5-6H2,1-4H3;6H,3-4H2,1-2H3;5H,3-4H2,1-2H3,(H,7,8);3,7H,1-2H3,(H2,5,6)
InChIKeyKRGHIAOAOLXYNI-UHFFFAOYSA-N
XLogP6.04
TPSA139.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.69
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylhexan-2-ol;N'-hydroxy-2-methylpropanimidamide;4-methylpentanenitrile;4-methylpentanoic acid?
The IUPAC name of 2,5-dimethylhexan-2-ol;N'-hydroxy-2-methylpropanimidamide;4-methylpentanenitrile;4-methylpentanoic acid (CID 172984566) is 2,5-dimethylhexan-2-ol;N'-hydroxy-2-methylpropanimidamide;4-methylpentanenitrile;4-methylpentanoic acid.
What is the SMILES notation for 2,5-dimethylhexan-2-ol;N'-hydroxy-2-methylpropanimidamide;4-methylpentanenitrile;4-methylpentanoic acid?
The canonical SMILES for 2,5-dimethylhexan-2-ol;N'-hydroxy-2-methylpropanimidamide;4-methylpentanenitrile;4-methylpentanoic acid is CC(C)/C(N)=N/O.CC(C)CCC#N.CC(C)CCC(=O)O.CC(C)CCC(C)(C)O.
What is the InChIKey of 2,5-dimethylhexan-2-ol;N'-hydroxy-2-methylpropanimidamide;4-methylpentanenitrile;4-methylpentanoic acid?
The InChIKey is KRGHIAOAOLXYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.C6H11N.C6H12O2.C4H10N2O/c1-7(2)5-6-8(3,4)9;1-6(2)4-3-5-7;1-5(2)3-4-6(7)8;1-3(2)4(5)6-7/h7,9H,5-6H2,1-4H3;6H,3-4H2,1-2H3;5H,3-4H2,1-2H3,(H,7,8);3,7H,1-2H3,(H2,5,6).
What are the key properties of 2,5-dimethylhexan-2-ol;N'-hydroxy-2-methylpropanimidamide;4-methylpentanenitrile;4-methylpentanoic acid?
2,5-dimethylhexan-2-ol;N'-hydroxy-2-methylpropanimidamide;4-methylpentanenitrile;4-methylpentanoic acid has a molecular weight of 445.69 g/mol, XLogP of 6.04, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylhexan-2-ol;N'-hydroxy-2-methylpropanimidamide;4-methylpentanenitrile;4-methylpentanoic acid is sourced from PubChem (CID 172984566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).