2,4-dimethylpentane;ethane;N-(4-hydroxy-2-methylbutan-2-yl)-5-methyl-4-oxohexanamide;(E)-N-(4-hydroxy-2-methylbutan-2-yl)-4-oxohex-2-enamide;2-methylpentane

C40H84N2O6 — CID 178008295

IUPAC2,4-dimethylpentane;ethane;N-(4-hydroxy-2-methylbutan-2-yl)-5-methyl-4-oxohexanamide;(E)-N-(4-hydroxy-2-methylbutan-2-yl)-4-oxohex-2-enamide;2-methylpentane
SMILESCC.CC.CC(C)C(=O)CCC(=O)NC(C)(C)CCO.CC(C)CC(C)C.CCC(=O)/C=C/C(=O)NC(C)(C)CCO.CCCC(C)C
InChIInChI=1S/C12H23NO3.C11H19NO3.C7H16.C6H14.2C2H6/c1-9(2)10(15)5-6-11(16)13-12(3,4)7-8-14;1-4-9(14)5-6-10(15)12-11(2,3)7-8-13;1-6(2)5-7(3)4;1-4-5-6(2)3;2*1-2/h9,14H,5-8H2,1-4H3,(H,13,16);5-6,13H,4,7-8H2,1-3H3,(H,12,15);6-7H,5H2,1-4H3;6H,4-5H2,1-3H3;2*1-2H3/b;6-5+;;;;
InChIKeyLKGXSDWHFMHIHB-SJJGXFTNSA-N
MW689.12 g/mol
LogP9.25
Rot. Bonds17

About 2,4-dimethylpentane;ethane;N-(4-hydroxy-2-methylbutan-2-yl)-5-methyl-4-oxohexanamide;(E)-N-(4-hydroxy-2-methylbutan-2-yl)-4-oxohex-2-enamide;2-methylpentane

2,4-dimethylpentane;ethane;N-(4-hydroxy-2-methylbutan-2-yl)-5-methyl-4-oxohexanamide;(E)-N-(4-hydroxy-2-methylbutan-2-yl)-4-oxohex-2-enamide;2-methylpentane (PubChem CID 178008295) has the molecular formula C40H84N2O6 and a molecular weight of 689.12 g/mol. Its IUPAC name is 2,4-dimethylpentane;ethane;N-(4-hydroxy-2-methylbutan-2-yl)-5-methyl-4-oxohexanamide;(E)-N-(4-hydroxy-2-methylbutan-2-yl)-4-oxohex-2-enamide;2-methylpentane.

Molecular Properties

Compound Name2,4-dimethylpentane;ethane;N-(4-hydroxy-2-methylbutan-2-yl)-5-methyl-4-oxohexanamide;(E)-N-(4-hydroxy-2-methylbutan-2-yl)-4-oxohex-2-enamide;2-methylpentane
PubChem CID178008295
Molecular FormulaC40H84N2O6
Molecular Weight689.12 g/mol
Exact Mass688.63
IUPAC Name2,4-dimethylpentane;ethane;N-(4-hydroxy-2-methylbutan-2-yl)-5-methyl-4-oxohexanamide;(E)-N-(4-hydroxy-2-methylbutan-2-yl)-4-oxohex-2-enamide;2-methylpentane
SMILESCC.CC.CC(C)C(=O)CCC(=O)NC(C)(C)CCO.CC(C)CC(C)C.CCC(=O)/C=C/C(=O)NC(C)(C)CCO.CCCC(C)C
InChIInChI=1S/C12H23NO3.C11H19NO3.C7H16.C6H14.2C2H6/c1-9(2)10(15)5-6-11(16)13-12(3,4)7-8-14;1-4-9(14)5-6-10(15)12-11(2,3)7-8-13;1-6(2)5-7(3)4;1-4-5-6(2)3;2*1-2/h9,14H,5-8H2,1-4H3,(H,13,16);5-6,13H,4,7-8H2,1-3H3,(H,12,15);6-7H,5H2,1-4H3;6H,4-5H2,1-3H3;2*1-2H3/b;6-5+;;;;
InChIKeyLKGXSDWHFMHIHB-SJJGXFTNSA-N
XLogP9.25
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.12
LogP ≤ 59.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,4-dimethylpentane;ethane;N-(4-hydroxy-2-methylbutan-2-yl)-5-methyl-4-oxohexanamide;(E)-N-(4-hydroxy-2-methylbutan-2-yl)-4-oxohex-2-enamide;2-methylpentane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentane;ethane;N-(4-hydroxy-2-methylbutan-2-yl)-5-methyl-4-oxohexanamide;(E)-N-(4-hydroxy-2-methylbutan-2-yl)-4-oxohex-2-enamide;2-methylpentane?
The IUPAC name of 2,4-dimethylpentane;ethane;N-(4-hydroxy-2-methylbutan-2-yl)-5-methyl-4-oxohexanamide;(E)-N-(4-hydroxy-2-methylbutan-2-yl)-4-oxohex-2-enamide;2-methylpentane (CID 178008295) is 2,4-dimethylpentane;ethane;N-(4-hydroxy-2-methylbutan-2-yl)-5-methyl-4-oxohexanamide;(E)-N-(4-hydroxy-2-methylbutan-2-yl)-4-oxohex-2-enamide;2-methylpentane.
What is the SMILES notation for 2,4-dimethylpentane;ethane;N-(4-hydroxy-2-methylbutan-2-yl)-5-methyl-4-oxohexanamide;(E)-N-(4-hydroxy-2-methylbutan-2-yl)-4-oxohex-2-enamide;2-methylpentane?
The canonical SMILES for 2,4-dimethylpentane;ethane;N-(4-hydroxy-2-methylbutan-2-yl)-5-methyl-4-oxohexanamide;(E)-N-(4-hydroxy-2-methylbutan-2-yl)-4-oxohex-2-enamide;2-methylpentane is CC.CC.CC(C)C(=O)CCC(=O)NC(C)(C)CCO.CC(C)CC(C)C.CCC(=O)/C=C/C(=O)NC(C)(C)CCO.CCCC(C)C.
What is the InChIKey of 2,4-dimethylpentane;ethane;N-(4-hydroxy-2-methylbutan-2-yl)-5-methyl-4-oxohexanamide;(E)-N-(4-hydroxy-2-methylbutan-2-yl)-4-oxohex-2-enamide;2-methylpentane?
The InChIKey is LKGXSDWHFMHIHB-SJJGXFTNSA-N. The full InChI is InChI=1S/C12H23NO3.C11H19NO3.C7H16.C6H14.2C2H6/c1-9(2)10(15)5-6-11(16)13-12(3,4)7-8-14;1-4-9(14)5-6-10(15)12-11(2,3)7-8-13;1-6(2)5-7(3)4;1-4-5-6(2)3;2*1-2/h9,14H,5-8H2,1-4H3,(H,13,16);5-6,13H,4,7-8H2,1-3H3,(H,12,15);6-7H,5H2,1-4H3;6H,4-5H2,1-3H3;2*1-2H3/b;6-5+;;;;.
What are the key properties of 2,4-dimethylpentane;ethane;N-(4-hydroxy-2-methylbutan-2-yl)-5-methyl-4-oxohexanamide;(E)-N-(4-hydroxy-2-methylbutan-2-yl)-4-oxohex-2-enamide;2-methylpentane?
2,4-dimethylpentane;ethane;N-(4-hydroxy-2-methylbutan-2-yl)-5-methyl-4-oxohexanamide;(E)-N-(4-hydroxy-2-methylbutan-2-yl)-4-oxohex-2-enamide;2-methylpentane has a molecular weight of 689.12 g/mol, XLogP of 9.25, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentane;ethane;N-(4-hydroxy-2-methylbutan-2-yl)-5-methyl-4-oxohexanamide;(E)-N-(4-hydroxy-2-methylbutan-2-yl)-4-oxohex-2-enamide;2-methylpentane is sourced from PubChem (CID 178008295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).