2,6-dimethylheptane;2,6-dimethylheptane-3,5-dione;2,6-dimethylheptan-3-one;2,5-dimethylhexane;2,5-dimethylhexan-3-one;3-methyl-1-propan-2-yloxybutan-2-one;2-methyl-1-propan-2-yloxypropane;2-(propan-2-yloxymethoxy)propane

C65H136O9 — CID 158642959

IUPAC2,6-dimethylheptane;2,6-dimethylheptane-3,5-dione;2,6-dimethylheptan-3-one;2,5-dimethylhexane;2,5-dimethylhexan-3-one;3-methyl-1-propan-2-yloxybutan-2-one;2-methyl-1-propan-2-yloxypropane;2-(propan-2-yloxymethoxy)propane
SMILESCC(C)C(=O)CC(=O)C(C)C.CC(C)CC(=O)C(C)C.CC(C)CCC(=O)C(C)C.CC(C)CCC(C)C.CC(C)CCCC(C)C.CC(C)COC(C)C.CC(C)OCC(=O)C(C)C.CC(C)OCOC(C)C
InChIInChI=1S/C9H16O2.C9H18O.C9H20.C8H16O2.C8H16O.C8H18.C7H16O2.C7H16O/c1-6(2)8(10)5-9(11)7(3)4;1-7(2)5-6-9(10)8(3)4;1-8(2)6-5-7-9(3)4;1-6(2)8(9)5-10-7(3)4;1-6(2)5-8(9)7(3)4;1-7(2)5-6-8(3)4;1-6(2)8-5-9-7(3)4;1-6(2)5-8-7(3)4/h6-7H,5H2,1-4H3;7-8H,5-6H2,1-4H3;8-9H,5-7H2,1-4H3;6-7H,5H2,1-4H3;6-7H,5H2,1-4H3;7-8H,5-6H2,1-4H3;6-7H,5H2,1-4H3;6-7H,5H2,1-4H3
InChIKeyIAPRGMYLQXWUSC-UHFFFAOYSA-N
MW1061.79 g/mol
LogP18.78
Rot. Bonds29

About 2,6-dimethylheptane;2,6-dimethylheptane-3,5-dione;2,6-dimethylheptan-3-one;2,5-dimethylhexane;2,5-dimethylhexan-3-one;3-methyl-1-propan-2-yloxybutan-2-one;2-methyl-1-propan-2-yloxypropane;2-(propan-2-yloxymethoxy)propane

2,6-dimethylheptane;2,6-dimethylheptane-3,5-dione;2,6-dimethylheptan-3-one;2,5-dimethylhexane;2,5-dimethylhexan-3-one;3-methyl-1-propan-2-yloxybutan-2-one;2-methyl-1-propan-2-yloxypropane;2-(propan-2-yloxymethoxy)propane (PubChem CID 158642959) has the molecular formula C65H136O9 and a molecular weight of 1061.79 g/mol. Its IUPAC name is 2,6-dimethylheptane;2,6-dimethylheptane-3,5-dione;2,6-dimethylheptan-3-one;2,5-dimethylhexane;2,5-dimethylhexan-3-one;3-methyl-1-propan-2-yloxybutan-2-one;2-methyl-1-propan-2-yloxypropane;2-(propan-2-yloxymethoxy)propane.

Molecular Properties

Compound Name2,6-dimethylheptane;2,6-dimethylheptane-3,5-dione;2,6-dimethylheptan-3-one;2,5-dimethylhexane;2,5-dimethylhexan-3-one;3-methyl-1-propan-2-yloxybutan-2-one;2-methyl-1-propan-2-yloxypropane;2-(propan-2-yloxymethoxy)propane
PubChem CID158642959
Molecular FormulaC65H136O9
Molecular Weight1061.79 g/mol
Exact Mass1061.02
IUPAC Name2,6-dimethylheptane;2,6-dimethylheptane-3,5-dione;2,6-dimethylheptan-3-one;2,5-dimethylhexane;2,5-dimethylhexan-3-one;3-methyl-1-propan-2-yloxybutan-2-one;2-methyl-1-propan-2-yloxypropane;2-(propan-2-yloxymethoxy)propane
SMILESCC(C)C(=O)CC(=O)C(C)C.CC(C)CC(=O)C(C)C.CC(C)CCC(=O)C(C)C.CC(C)CCC(C)C.CC(C)CCCC(C)C.CC(C)COC(C)C.CC(C)OCC(=O)C(C)C.CC(C)OCOC(C)C
InChIInChI=1S/C9H16O2.C9H18O.C9H20.C8H16O2.C8H16O.C8H18.C7H16O2.C7H16O/c1-6(2)8(10)5-9(11)7(3)4;1-7(2)5-6-9(10)8(3)4;1-8(2)6-5-7-9(3)4;1-6(2)8(9)5-10-7(3)4;1-6(2)5-8(9)7(3)4;1-7(2)5-6-8(3)4;1-6(2)8-5-9-7(3)4;1-6(2)5-8-7(3)4/h6-7H,5H2,1-4H3;7-8H,5-6H2,1-4H3;8-9H,5-7H2,1-4H3;6-7H,5H2,1-4H3;6-7H,5H2,1-4H3;7-8H,5-6H2,1-4H3;6-7H,5H2,1-4H3;6-7H,5H2,1-4H3
InChIKeyIAPRGMYLQXWUSC-UHFFFAOYSA-N
XLogP18.78
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.79
LogP ≤ 518.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,6-dimethylheptane;2,6-dimethylheptane-3,5-dione;2,6-dimethylheptan-3-one;2,5-dimethylhexane;2,5-dimethylhexan-3-one;3-methyl-1-propan-2-yloxybutan-2-one;2-methyl-1-propan-2-yloxypropane;2-(propan-2-yloxymethoxy)propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylheptane;2,6-dimethylheptane-3,5-dione;2,6-dimethylheptan-3-one;2,5-dimethylhexane;2,5-dimethylhexan-3-one;3-methyl-1-propan-2-yloxybutan-2-one;2-methyl-1-propan-2-yloxypropane;2-(propan-2-yloxymethoxy)propane?
The IUPAC name of 2,6-dimethylheptane;2,6-dimethylheptane-3,5-dione;2,6-dimethylheptan-3-one;2,5-dimethylhexane;2,5-dimethylhexan-3-one;3-methyl-1-propan-2-yloxybutan-2-one;2-methyl-1-propan-2-yloxypropane;2-(propan-2-yloxymethoxy)propane (CID 158642959) is 2,6-dimethylheptane;2,6-dimethylheptane-3,5-dione;2,6-dimethylheptan-3-one;2,5-dimethylhexane;2,5-dimethylhexan-3-one;3-methyl-1-propan-2-yloxybutan-2-one;2-methyl-1-propan-2-yloxypropane;2-(propan-2-yloxymethoxy)propane.
What is the SMILES notation for 2,6-dimethylheptane;2,6-dimethylheptane-3,5-dione;2,6-dimethylheptan-3-one;2,5-dimethylhexane;2,5-dimethylhexan-3-one;3-methyl-1-propan-2-yloxybutan-2-one;2-methyl-1-propan-2-yloxypropane;2-(propan-2-yloxymethoxy)propane?
The canonical SMILES for 2,6-dimethylheptane;2,6-dimethylheptane-3,5-dione;2,6-dimethylheptan-3-one;2,5-dimethylhexane;2,5-dimethylhexan-3-one;3-methyl-1-propan-2-yloxybutan-2-one;2-methyl-1-propan-2-yloxypropane;2-(propan-2-yloxymethoxy)propane is CC(C)C(=O)CC(=O)C(C)C.CC(C)CC(=O)C(C)C.CC(C)CCC(=O)C(C)C.CC(C)CCC(C)C.CC(C)CCCC(C)C.CC(C)COC(C)C.CC(C)OCC(=O)C(C)C.CC(C)OCOC(C)C.
What is the InChIKey of 2,6-dimethylheptane;2,6-dimethylheptane-3,5-dione;2,6-dimethylheptan-3-one;2,5-dimethylhexane;2,5-dimethylhexan-3-one;3-methyl-1-propan-2-yloxybutan-2-one;2-methyl-1-propan-2-yloxypropane;2-(propan-2-yloxymethoxy)propane?
The InChIKey is IAPRGMYLQXWUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2.C9H18O.C9H20.C8H16O2.C8H16O.C8H18.C7H16O2.C7H16O/c1-6(2)8(10)5-9(11)7(3)4;1-7(2)5-6-9(10)8(3)4;1-8(2)6-5-7-9(3)4;1-6(2)8(9)5-10-7(3)4;1-6(2)5-8(9)7(3)4;1-7(2)5-6-8(3)4;1-6(2)8-5-9-7(3)4;1-6(2)5-8-7(3)4/h6-7H,5H2,1-4H3;7-8H,5-6H2,1-4H3;8-9H,5-7H2,1-4H3;6-7H,5H2,1-4H3;6-7H,5H2,1-4H3;7-8H,5-6H2,1-4H3;6-7H,5H2,1-4H3;6-7H,5H2,1-4H3.
What are the key properties of 2,6-dimethylheptane;2,6-dimethylheptane-3,5-dione;2,6-dimethylheptan-3-one;2,5-dimethylhexane;2,5-dimethylhexan-3-one;3-methyl-1-propan-2-yloxybutan-2-one;2-methyl-1-propan-2-yloxypropane;2-(propan-2-yloxymethoxy)propane?
2,6-dimethylheptane;2,6-dimethylheptane-3,5-dione;2,6-dimethylheptan-3-one;2,5-dimethylhexane;2,5-dimethylhexan-3-one;3-methyl-1-propan-2-yloxybutan-2-one;2-methyl-1-propan-2-yloxypropane;2-(propan-2-yloxymethoxy)propane has a molecular weight of 1061.79 g/mol, XLogP of 18.78, 29 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylheptane;2,6-dimethylheptane-3,5-dione;2,6-dimethylheptan-3-one;2,5-dimethylhexane;2,5-dimethylhexan-3-one;3-methyl-1-propan-2-yloxybutan-2-one;2-methyl-1-propan-2-yloxypropane;2-(propan-2-yloxymethoxy)propane is sourced from PubChem (CID 158642959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).