1,2-dimethoxybutane;1,3-dimethoxy-2-methylpropane;1-methoxy-2-methylbutane;2-methoxy-3-methylpent-1-ene

C25H56O6 — CID 158987552

IUPAC1,2-dimethoxybutane;1,3-dimethoxy-2-methylpropane;1-methoxy-2-methylbutane;2-methoxy-3-methylpent-1-ene
SMILESC=C(OC)C(C)CC.CCC(C)COC.CCC(COC)OC.COCC(C)COC
InChIInChI=1S/C7H14O.2C6H14O2.C6H14O/c1-5-6(2)7(3)8-4;1-6(4-7-2)5-8-3;1-4-6(8-3)5-7-2;1-4-6(2)5-7-3/h6H,3,5H2,1-2,4H3;2*6H,4-5H2,1-3H3;6H,4-5H2,1-3H3
InChIKeyJPTHEFYCITWFHY-UHFFFAOYSA-N
MW452.72 g/mol
LogP5.84
Rot. Bonds14

About 1,2-dimethoxybutane;1,3-dimethoxy-2-methylpropane;1-methoxy-2-methylbutane;2-methoxy-3-methylpent-1-ene

1,2-dimethoxybutane;1,3-dimethoxy-2-methylpropane;1-methoxy-2-methylbutane;2-methoxy-3-methylpent-1-ene (PubChem CID 158987552) has the molecular formula C25H56O6 and a molecular weight of 452.72 g/mol. Its IUPAC name is 1,2-dimethoxybutane;1,3-dimethoxy-2-methylpropane;1-methoxy-2-methylbutane;2-methoxy-3-methylpent-1-ene.

Molecular Properties

Compound Name1,2-dimethoxybutane;1,3-dimethoxy-2-methylpropane;1-methoxy-2-methylbutane;2-methoxy-3-methylpent-1-ene
PubChem CID158987552
Molecular FormulaC25H56O6
Molecular Weight452.72 g/mol
Exact Mass452.41
IUPAC Name1,2-dimethoxybutane;1,3-dimethoxy-2-methylpropane;1-methoxy-2-methylbutane;2-methoxy-3-methylpent-1-ene
SMILESC=C(OC)C(C)CC.CCC(C)COC.CCC(COC)OC.COCC(C)COC
InChIInChI=1S/C7H14O.2C6H14O2.C6H14O/c1-5-6(2)7(3)8-4;1-6(4-7-2)5-8-3;1-4-6(8-3)5-7-2;1-4-6(2)5-7-3/h6H,3,5H2,1-2,4H3;2*6H,4-5H2,1-3H3;6H,4-5H2,1-3H3
InChIKeyJPTHEFYCITWFHY-UHFFFAOYSA-N
XLogP5.84
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxybutane;1,3-dimethoxy-2-methylpropane;1-methoxy-2-methylbutane;2-methoxy-3-methylpent-1-ene?
The IUPAC name of 1,2-dimethoxybutane;1,3-dimethoxy-2-methylpropane;1-methoxy-2-methylbutane;2-methoxy-3-methylpent-1-ene (CID 158987552) is 1,2-dimethoxybutane;1,3-dimethoxy-2-methylpropane;1-methoxy-2-methylbutane;2-methoxy-3-methylpent-1-ene.
What is the SMILES notation for 1,2-dimethoxybutane;1,3-dimethoxy-2-methylpropane;1-methoxy-2-methylbutane;2-methoxy-3-methylpent-1-ene?
The canonical SMILES for 1,2-dimethoxybutane;1,3-dimethoxy-2-methylpropane;1-methoxy-2-methylbutane;2-methoxy-3-methylpent-1-ene is C=C(OC)C(C)CC.CCC(C)COC.CCC(COC)OC.COCC(C)COC.
What is the InChIKey of 1,2-dimethoxybutane;1,3-dimethoxy-2-methylpropane;1-methoxy-2-methylbutane;2-methoxy-3-methylpent-1-ene?
The InChIKey is JPTHEFYCITWFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O.2C6H14O2.C6H14O/c1-5-6(2)7(3)8-4;1-6(4-7-2)5-8-3;1-4-6(8-3)5-7-2;1-4-6(2)5-7-3/h6H,3,5H2,1-2,4H3;2*6H,4-5H2,1-3H3;6H,4-5H2,1-3H3.
What are the key properties of 1,2-dimethoxybutane;1,3-dimethoxy-2-methylpropane;1-methoxy-2-methylbutane;2-methoxy-3-methylpent-1-ene?
1,2-dimethoxybutane;1,3-dimethoxy-2-methylpropane;1-methoxy-2-methylbutane;2-methoxy-3-methylpent-1-ene has a molecular weight of 452.72 g/mol, XLogP of 5.84, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxybutane;1,3-dimethoxy-2-methylpropane;1-methoxy-2-methylbutane;2-methoxy-3-methylpent-1-ene is sourced from PubChem (CID 158987552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).