1,2-dimethoxybutane;1,3-dimethoxy-2-methylpropane;methane;2-methoxybutan-1-ol;3-methoxy-2-methylpropan-1-ol;3-methoxypentan-2-one

C36H96O10 — CID 159413366

IUPAC1,2-dimethoxybutane;1,3-dimethoxy-2-methylpropane;methane;2-methoxybutan-1-ol;3-methoxy-2-methylpropan-1-ol;3-methoxypentan-2-one
SMILESC.C.C.C.C.C.C.C.CCC(CO)OC.CCC(COC)OC.CCC(OC)C(C)=O.COCC(C)CO.COCC(C)COC
InChIInChI=1S/2C6H14O2.C6H12O2.2C5H12O2.8CH4/c1-6(4-7-2)5-8-3;1-4-6(8-3)5-7-2;1-4-6(8-3)5(2)7;1-5(3-6)4-7-2;1-3-5(4-6)7-2;;;;;;;;/h2*6H,4-5H2,1-3H3;6H,4H2,1-3H3;2*5-6H,3-4H2,1-2H3;8*1H4
InChIKeyLOVYDJLELHVGLP-UHFFFAOYSA-N
MW689.15 g/mol
LogP8.73
Rot. Bonds17

About 1,2-dimethoxybutane;1,3-dimethoxy-2-methylpropane;methane;2-methoxybutan-1-ol;3-methoxy-2-methylpropan-1-ol;3-methoxypentan-2-one

1,2-dimethoxybutane;1,3-dimethoxy-2-methylpropane;methane;2-methoxybutan-1-ol;3-methoxy-2-methylpropan-1-ol;3-methoxypentan-2-one (PubChem CID 159413366) has the molecular formula C36H96O10 and a molecular weight of 689.15 g/mol. Its IUPAC name is 1,2-dimethoxybutane;1,3-dimethoxy-2-methylpropane;methane;2-methoxybutan-1-ol;3-methoxy-2-methylpropan-1-ol;3-methoxypentan-2-one.

Molecular Properties

Compound Name1,2-dimethoxybutane;1,3-dimethoxy-2-methylpropane;methane;2-methoxybutan-1-ol;3-methoxy-2-methylpropan-1-ol;3-methoxypentan-2-one
PubChem CID159413366
Molecular FormulaC36H96O10
Molecular Weight689.15 g/mol
Exact Mass688.70
IUPAC Name1,2-dimethoxybutane;1,3-dimethoxy-2-methylpropane;methane;2-methoxybutan-1-ol;3-methoxy-2-methylpropan-1-ol;3-methoxypentan-2-one
SMILESC.C.C.C.C.C.C.C.CCC(CO)OC.CCC(COC)OC.CCC(OC)C(C)=O.COCC(C)CO.COCC(C)COC
InChIInChI=1S/2C6H14O2.C6H12O2.2C5H12O2.8CH4/c1-6(4-7-2)5-8-3;1-4-6(8-3)5-7-2;1-4-6(8-3)5(2)7;1-5(3-6)4-7-2;1-3-5(4-6)7-2;;;;;;;;/h2*6H,4-5H2,1-3H3;6H,4H2,1-3H3;2*5-6H,3-4H2,1-2H3;8*1H4
InChIKeyLOVYDJLELHVGLP-UHFFFAOYSA-N
XLogP8.73
TPSA122.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.15
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1,2-dimethoxybutane;1,3-dimethoxy-2-methylpropane;methane;2-methoxybutan-1-ol;3-methoxy-2-methylpropan-1-ol;3-methoxypentan-2-one with MolForge

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Related Compounds

butan-2-ol;(2S)-butan-2-ol;(2R)-butan-2-ol;butan-2-one;bis(1-methoxybutane);1-methoxybutan-2-ol;(2S)-1-methoxybutan-2-ol;(2R)-1-methoxybutan-2-ol;1-methoxybutan-2-one;1-methoxypentane;1-methoxypentan-2-ol;(2R)-1-methoxypentan-2-ol;(2S)-1-methoxypentan-2-ol;1-methoxypropane;pentan-2-ol;(2S)-pentan-2-ol;(2R)-pentan-2-ol
CID 158392948
Methane;tris(2-methoxypropane);3-methylbutan-2-one;1-propan-2-yloxybutane;1-propan-2-yloxybutan-2-ol;1-propan-2-yloxypropan-2-one
CID 158594071
1,2-Dimethoxybutane;1,3-dimethoxy-2-methylpropane;methane;2-methoxybutan-1-ol;3-methoxy-2-methylpropan-1-ol;3-methoxypentan-2-one
CID 160280151
Butan-1-ol;1-ethoxy-2-methoxybutane;4-ethoxy-3-methylbutan-2-one;3-ethoxypentan-2-one;methanol;1-methoxybutan-2-ol;2-methoxybutan-1-ol
CID 160912581
2-[2-[2-Ethoxy-3-(1-hydroxy-2-methylpropan-2-yl)oxypropoxy]-2-methylpropoxy]-2,4-dimethylpentan-3-one
CID 166900350

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxybutane;1,3-dimethoxy-2-methylpropane;methane;2-methoxybutan-1-ol;3-methoxy-2-methylpropan-1-ol;3-methoxypentan-2-one?
The IUPAC name of 1,2-dimethoxybutane;1,3-dimethoxy-2-methylpropane;methane;2-methoxybutan-1-ol;3-methoxy-2-methylpropan-1-ol;3-methoxypentan-2-one (CID 159413366) is 1,2-dimethoxybutane;1,3-dimethoxy-2-methylpropane;methane;2-methoxybutan-1-ol;3-methoxy-2-methylpropan-1-ol;3-methoxypentan-2-one.
What is the SMILES notation for 1,2-dimethoxybutane;1,3-dimethoxy-2-methylpropane;methane;2-methoxybutan-1-ol;3-methoxy-2-methylpropan-1-ol;3-methoxypentan-2-one?
The canonical SMILES for 1,2-dimethoxybutane;1,3-dimethoxy-2-methylpropane;methane;2-methoxybutan-1-ol;3-methoxy-2-methylpropan-1-ol;3-methoxypentan-2-one is C.C.C.C.C.C.C.C.CCC(CO)OC.CCC(COC)OC.CCC(OC)C(C)=O.COCC(C)CO.COCC(C)COC.
What is the InChIKey of 1,2-dimethoxybutane;1,3-dimethoxy-2-methylpropane;methane;2-methoxybutan-1-ol;3-methoxy-2-methylpropan-1-ol;3-methoxypentan-2-one?
The InChIKey is LOVYDJLELHVGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H14O2.C6H12O2.2C5H12O2.8CH4/c1-6(4-7-2)5-8-3;1-4-6(8-3)5-7-2;1-4-6(8-3)5(2)7;1-5(3-6)4-7-2;1-3-5(4-6)7-2;;;;;;;;/h2*6H,4-5H2,1-3H3;6H,4H2,1-3H3;2*5-6H,3-4H2,1-2H3;8*1H4.
What are the key properties of 1,2-dimethoxybutane;1,3-dimethoxy-2-methylpropane;methane;2-methoxybutan-1-ol;3-methoxy-2-methylpropan-1-ol;3-methoxypentan-2-one?
1,2-dimethoxybutane;1,3-dimethoxy-2-methylpropane;methane;2-methoxybutan-1-ol;3-methoxy-2-methylpropan-1-ol;3-methoxypentan-2-one has a molecular weight of 689.15 g/mol, XLogP of 8.73, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxybutane;1,3-dimethoxy-2-methylpropane;methane;2-methoxybutan-1-ol;3-methoxy-2-methylpropan-1-ol;3-methoxypentan-2-one is sourced from PubChem (CID 159413366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).