1-(1,1-dimethoxyethoxy)-3-methylbut-2-ene

C9H18O3 — CID 23342364

IUPAC1-(1,1-dimethoxyethoxy)-3-methylbut-2-ene
SMILESCOC(C)(OC)OCC=C(C)C
InChIInChI=1S/C9H18O3/c1-8(2)6-7-12-9(3,10-4)11-5/h6H,7H2,1-5H3
InChIKeyNODYKJYJDISYNS-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.94
Rot. Bonds5

About 1-(1,1-dimethoxyethoxy)-3-methylbut-2-ene

1-(1,1-dimethoxyethoxy)-3-methylbut-2-ene (PubChem CID 23342364) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 1-(1,1-dimethoxyethoxy)-3-methylbut-2-ene.

Molecular Properties

Compound Name1-(1,1-dimethoxyethoxy)-3-methylbut-2-ene
PubChem CID23342364
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name1-(1,1-dimethoxyethoxy)-3-methylbut-2-ene
SMILESCOC(C)(OC)OCC=C(C)C
InChIInChI=1S/C9H18O3/c1-8(2)6-7-12-9(3,10-4)11-5/h6H,7H2,1-5H3
InChIKeyNODYKJYJDISYNS-UHFFFAOYSA-N
XLogP1.94
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dimethoxyethoxy)-3-methylbut-2-ene?
The IUPAC name of 1-(1,1-dimethoxyethoxy)-3-methylbut-2-ene (CID 23342364) is 1-(1,1-dimethoxyethoxy)-3-methylbut-2-ene.
What is the SMILES notation for 1-(1,1-dimethoxyethoxy)-3-methylbut-2-ene?
The canonical SMILES for 1-(1,1-dimethoxyethoxy)-3-methylbut-2-ene is COC(C)(OC)OCC=C(C)C.
What is the InChIKey of 1-(1,1-dimethoxyethoxy)-3-methylbut-2-ene?
The InChIKey is NODYKJYJDISYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-8(2)6-7-12-9(3,10-4)11-5/h6H,7H2,1-5H3.
What are the key properties of 1-(1,1-dimethoxyethoxy)-3-methylbut-2-ene?
1-(1,1-dimethoxyethoxy)-3-methylbut-2-ene has a molecular weight of 174.24 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dimethoxyethoxy)-3-methylbut-2-ene is sourced from PubChem (CID 23342364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).