2-methoxybutane;methoxymethane;(E)-1-methoxy-2-methylhex-4-en-3-ol;3-methylpentane

C21H48O4 — CID 161286497

IUPAC2-methoxybutane;methoxymethane;(E)-1-methoxy-2-methylhex-4-en-3-ol;3-methylpentane
SMILESC/C=C/C(O)C(C)COC.CCC(C)CC.CCC(C)OC.COC
InChIInChI=1S/C8H16O2.C6H14.C5H12O.C2H6O/c1-4-5-8(9)7(2)6-10-3;1-4-6(3)5-2;1-4-5(2)6-3;1-3-2/h4-5,7-9H,6H2,1-3H3;6H,4-5H2,1-3H3;5H,4H2,1-3H3;1-2H3/b5-4+;;;
InChIKeyVFUCHDMIIUZYQB-WVFFXBQBSA-N
MW364.61 g/mol
LogP5.34
Rot. Bonds8

About 2-methoxybutane;methoxymethane;(E)-1-methoxy-2-methylhex-4-en-3-ol;3-methylpentane

2-methoxybutane;methoxymethane;(E)-1-methoxy-2-methylhex-4-en-3-ol;3-methylpentane (PubChem CID 161286497) has the molecular formula C21H48O4 and a molecular weight of 364.61 g/mol. Its IUPAC name is 2-methoxybutane;methoxymethane;(E)-1-methoxy-2-methylhex-4-en-3-ol;3-methylpentane.

Molecular Properties

Compound Name2-methoxybutane;methoxymethane;(E)-1-methoxy-2-methylhex-4-en-3-ol;3-methylpentane
PubChem CID161286497
Molecular FormulaC21H48O4
Molecular Weight364.61 g/mol
Exact Mass364.36
IUPAC Name2-methoxybutane;methoxymethane;(E)-1-methoxy-2-methylhex-4-en-3-ol;3-methylpentane
SMILESC/C=C/C(O)C(C)COC.CCC(C)CC.CCC(C)OC.COC
InChIInChI=1S/C8H16O2.C6H14.C5H12O.C2H6O/c1-4-5-8(9)7(2)6-10-3;1-4-6(3)5-2;1-4-5(2)6-3;1-3-2/h4-5,7-9H,6H2,1-3H3;6H,4-5H2,1-3H3;5H,4H2,1-3H3;1-2H3/b5-4+;;;
InChIKeyVFUCHDMIIUZYQB-WVFFXBQBSA-N
XLogP5.34
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.61
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxybutane;1-methoxybutan-2-ol;methoxyethane
CID 158419492
methane;2-methoxybutane
CID 162124465
(Z,3S,4S)-hept-5-ene-3,4-diol
CID 134854667
1,2-dimethoxy-4-methylhexane
CID 123627097
(1R)-1-methoxy-2-methylbutan-1-ol
CID 88580756
methane;1-methoxy-2-methylbutane
CID 159281556
methoxymethane;1-methoxypropan-2-ol;propane-1,1-diol
CID 175057633
(Z,2S,3R)-2-methyl-1-phenylmethoxyhex-4-en-3-ol
CID 66827710
ethane;1-methoxy-2-methylbutane;propane
CID 143686071
1,2-dimethoxypropane;ytterbium
CID 175853617
1,2-dimethoxypropane;thulium
CID 175866702
1,2-dimethoxypropane;holmium
CID 175853773

Frequently Asked Questions

What is the IUPAC name of 2-methoxybutane;methoxymethane;(E)-1-methoxy-2-methylhex-4-en-3-ol;3-methylpentane?
The IUPAC name of 2-methoxybutane;methoxymethane;(E)-1-methoxy-2-methylhex-4-en-3-ol;3-methylpentane (CID 161286497) is 2-methoxybutane;methoxymethane;(E)-1-methoxy-2-methylhex-4-en-3-ol;3-methylpentane.
What is the SMILES notation for 2-methoxybutane;methoxymethane;(E)-1-methoxy-2-methylhex-4-en-3-ol;3-methylpentane?
The canonical SMILES for 2-methoxybutane;methoxymethane;(E)-1-methoxy-2-methylhex-4-en-3-ol;3-methylpentane is C/C=C/C(O)C(C)COC.CCC(C)CC.CCC(C)OC.COC.
What is the InChIKey of 2-methoxybutane;methoxymethane;(E)-1-methoxy-2-methylhex-4-en-3-ol;3-methylpentane?
The InChIKey is VFUCHDMIIUZYQB-WVFFXBQBSA-N. The full InChI is InChI=1S/C8H16O2.C6H14.C5H12O.C2H6O/c1-4-5-8(9)7(2)6-10-3;1-4-6(3)5-2;1-4-5(2)6-3;1-3-2/h4-5,7-9H,6H2,1-3H3;6H,4-5H2,1-3H3;5H,4H2,1-3H3;1-2H3/b5-4+;;;.
What are the key properties of 2-methoxybutane;methoxymethane;(E)-1-methoxy-2-methylhex-4-en-3-ol;3-methylpentane?
2-methoxybutane;methoxymethane;(E)-1-methoxy-2-methylhex-4-en-3-ol;3-methylpentane has a molecular weight of 364.61 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxybutane;methoxymethane;(E)-1-methoxy-2-methylhex-4-en-3-ol;3-methylpentane is sourced from PubChem (CID 161286497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).