2,6-dimethyl-4,4-di(propan-2-yloxy)heptane-3,5-dione;2,6-dimethyl-4-(2-methylpropanoyl)heptane-3,5-dione;2-[di(propan-2-yloxy)methoxy]propane;propane

C68H152O10 — CID 160509349

IUPAC2,6-dimethyl-4,4-di(propan-2-yloxy)heptane-3,5-dione;2,6-dimethyl-4-(2-methylpropanoyl)heptane-3,5-dione;2-[di(propan-2-yloxy)methoxy]propane;propane
SMILESCC(C)C(=O)C(C(=O)C(C)C)C(=O)C(C)C.CC(C)OC(OC(C)C)(C(=O)C(C)C)C(=O)C(C)C.CC(C)OC(OC(C)C)OC(C)C.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC
InChIInChI=1S/C15H28O4.C13H22O3.C10H22O3.10C3H8/c1-9(2)13(16)15(18-11(5)6,19-12(7)8)14(17)10(3)4;1-7(2)11(14)10(12(15)8(3)4)13(16)9(5)6;1-7(2)11-10(12-8(3)4)13-9(5)6;10*1-3-2/h9-12H,1-8H3;7-10H,1-6H3;7-10H,1-6H3;10*3H2,1-2H3
InChIKeyQSVJPGKTEZFHJZ-UHFFFAOYSA-N
MW1129.95 g/mol
LogP21.97
Rot. Bonds20

About 2,6-dimethyl-4,4-di(propan-2-yloxy)heptane-3,5-dione;2,6-dimethyl-4-(2-methylpropanoyl)heptane-3,5-dione;2-[di(propan-2-yloxy)methoxy]propane;propane

2,6-dimethyl-4,4-di(propan-2-yloxy)heptane-3,5-dione;2,6-dimethyl-4-(2-methylpropanoyl)heptane-3,5-dione;2-[di(propan-2-yloxy)methoxy]propane;propane (PubChem CID 160509349) has the molecular formula C68H152O10 and a molecular weight of 1129.95 g/mol. Its IUPAC name is 2,6-dimethyl-4,4-di(propan-2-yloxy)heptane-3,5-dione;2,6-dimethyl-4-(2-methylpropanoyl)heptane-3,5-dione;2-[di(propan-2-yloxy)methoxy]propane;propane.

Molecular Properties

Compound Name2,6-dimethyl-4,4-di(propan-2-yloxy)heptane-3,5-dione;2,6-dimethyl-4-(2-methylpropanoyl)heptane-3,5-dione;2-[di(propan-2-yloxy)methoxy]propane;propane
PubChem CID160509349
Molecular FormulaC68H152O10
Molecular Weight1129.95 g/mol
Exact Mass1129.14
IUPAC Name2,6-dimethyl-4,4-di(propan-2-yloxy)heptane-3,5-dione;2,6-dimethyl-4-(2-methylpropanoyl)heptane-3,5-dione;2-[di(propan-2-yloxy)methoxy]propane;propane
SMILESCC(C)C(=O)C(C(=O)C(C)C)C(=O)C(C)C.CC(C)OC(OC(C)C)(C(=O)C(C)C)C(=O)C(C)C.CC(C)OC(OC(C)C)OC(C)C.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC
InChIInChI=1S/C15H28O4.C13H22O3.C10H22O3.10C3H8/c1-9(2)13(16)15(18-11(5)6,19-12(7)8)14(17)10(3)4;1-7(2)11(14)10(12(15)8(3)4)13(16)9(5)6;1-7(2)11-10(12-8(3)4)13-9(5)6;10*1-3-2/h9-12H,1-8H3;7-10H,1-6H3;7-10H,1-6H3;10*3H2,1-2H3
InChIKeyQSVJPGKTEZFHJZ-UHFFFAOYSA-N
XLogP21.97
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001129.95
LogP ≤ 521.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-dimethyl-4,4-di(propan-2-yloxy)heptane-3,5-dione;2,6-dimethyl-4-(2-methylpropanoyl)heptane-3,5-dione;2-[di(propan-2-yloxy)methoxy]propane;propane with MolForge

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Related Compounds

bis(3-oxo-2,2,4-tri(propan-2-yloxy)hexanoate);titanium(2+)
CID 18358722
2-methyl-2-propan-2-yloxypropane;propan-2-yl 2,2-dimethylpropanoate;2,2,4-trimethylpentan-3-one
CID 160553098
(4R)-2,5-dimethyl-4-[methyl(propan-2-yl)amino]heptan-3-one
CID 153494768
(2S)-2-butan-2-yloxy-4-methylpentan-3-one
CID 176614687
2-[1-[di(propan-2-yloxy)methoxy]ethoxy-propan-2-yloxymethoxy]propane
CID 91360012
carbonic acid;2-propan-2-yloxypropane
CID 158018053
alumane;2,2-di(propan-2-yloxy)butanoic acid
CID 174388834
(4R)-2,5-dimethyl-4-(2-methylpropyl)heptan-3-one
CID 162101589
alumane;3-oxo-2,2-di(propan-2-yloxy)pentanenitrile
CID 174386789
(4S,5S)-4-[tert-butyl(methyl)amino]-2,5-dimethylheptan-3-one
CID 177276642
(2S,3R)-2-ethyl-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 143229027
methyl (3R)-5-methyl-4-oxo-3-propan-2-ylhexanoate
CID 59615802

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4,4-di(propan-2-yloxy)heptane-3,5-dione;2,6-dimethyl-4-(2-methylpropanoyl)heptane-3,5-dione;2-[di(propan-2-yloxy)methoxy]propane;propane?
The IUPAC name of 2,6-dimethyl-4,4-di(propan-2-yloxy)heptane-3,5-dione;2,6-dimethyl-4-(2-methylpropanoyl)heptane-3,5-dione;2-[di(propan-2-yloxy)methoxy]propane;propane (CID 160509349) is 2,6-dimethyl-4,4-di(propan-2-yloxy)heptane-3,5-dione;2,6-dimethyl-4-(2-methylpropanoyl)heptane-3,5-dione;2-[di(propan-2-yloxy)methoxy]propane;propane.
What is the SMILES notation for 2,6-dimethyl-4,4-di(propan-2-yloxy)heptane-3,5-dione;2,6-dimethyl-4-(2-methylpropanoyl)heptane-3,5-dione;2-[di(propan-2-yloxy)methoxy]propane;propane?
The canonical SMILES for 2,6-dimethyl-4,4-di(propan-2-yloxy)heptane-3,5-dione;2,6-dimethyl-4-(2-methylpropanoyl)heptane-3,5-dione;2-[di(propan-2-yloxy)methoxy]propane;propane is CC(C)C(=O)C(C(=O)C(C)C)C(=O)C(C)C.CC(C)OC(OC(C)C)(C(=O)C(C)C)C(=O)C(C)C.CC(C)OC(OC(C)C)OC(C)C.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.
What is the InChIKey of 2,6-dimethyl-4,4-di(propan-2-yloxy)heptane-3,5-dione;2,6-dimethyl-4-(2-methylpropanoyl)heptane-3,5-dione;2-[di(propan-2-yloxy)methoxy]propane;propane?
The InChIKey is QSVJPGKTEZFHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4.C13H22O3.C10H22O3.10C3H8/c1-9(2)13(16)15(18-11(5)6,19-12(7)8)14(17)10(3)4;1-7(2)11(14)10(12(15)8(3)4)13(16)9(5)6;1-7(2)11-10(12-8(3)4)13-9(5)6;10*1-3-2/h9-12H,1-8H3;7-10H,1-6H3;7-10H,1-6H3;10*3H2,1-2H3.
What are the key properties of 2,6-dimethyl-4,4-di(propan-2-yloxy)heptane-3,5-dione;2,6-dimethyl-4-(2-methylpropanoyl)heptane-3,5-dione;2-[di(propan-2-yloxy)methoxy]propane;propane?
2,6-dimethyl-4,4-di(propan-2-yloxy)heptane-3,5-dione;2,6-dimethyl-4-(2-methylpropanoyl)heptane-3,5-dione;2-[di(propan-2-yloxy)methoxy]propane;propane has a molecular weight of 1129.95 g/mol, XLogP of 21.97, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4,4-di(propan-2-yloxy)heptane-3,5-dione;2,6-dimethyl-4-(2-methylpropanoyl)heptane-3,5-dione;2-[di(propan-2-yloxy)methoxy]propane;propane is sourced from PubChem (CID 160509349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).