2-(2,3-dimethoxypropoxy)-3-methylbuta-1,3-diene

C10H18O3 — CID 59816976

IUPAC2-(2,3-dimethoxypropoxy)-3-methylbuta-1,3-diene
SMILESC=C(C)C(=C)OCC(COC)OC
InChIInChI=1S/C10H18O3/c1-8(2)9(3)13-7-10(12-5)6-11-4/h10H,1,3,6-7H2,2,4-5H3
InChIKeyYZSDWTJXKGGBKQ-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.75
Rot. Bonds7

About 2-(2,3-dimethoxypropoxy)-3-methylbuta-1,3-diene

2-(2,3-dimethoxypropoxy)-3-methylbuta-1,3-diene (PubChem CID 59816976) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-(2,3-dimethoxypropoxy)-3-methylbuta-1,3-diene.

Molecular Properties

Compound Name2-(2,3-dimethoxypropoxy)-3-methylbuta-1,3-diene
PubChem CID59816976
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name2-(2,3-dimethoxypropoxy)-3-methylbuta-1,3-diene
SMILESC=C(C)C(=C)OCC(COC)OC
InChIInChI=1S/C10H18O3/c1-8(2)9(3)13-7-10(12-5)6-11-4/h10H,1,3,6-7H2,2,4-5H3
InChIKeyYZSDWTJXKGGBKQ-UHFFFAOYSA-N
XLogP1.75
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethoxypropoxy)-3-methylbuta-1,3-diene?
The IUPAC name of 2-(2,3-dimethoxypropoxy)-3-methylbuta-1,3-diene (CID 59816976) is 2-(2,3-dimethoxypropoxy)-3-methylbuta-1,3-diene.
What is the SMILES notation for 2-(2,3-dimethoxypropoxy)-3-methylbuta-1,3-diene?
The canonical SMILES for 2-(2,3-dimethoxypropoxy)-3-methylbuta-1,3-diene is C=C(C)C(=C)OCC(COC)OC.
What is the InChIKey of 2-(2,3-dimethoxypropoxy)-3-methylbuta-1,3-diene?
The InChIKey is YZSDWTJXKGGBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-8(2)9(3)13-7-10(12-5)6-11-4/h10H,1,3,6-7H2,2,4-5H3.
What are the key properties of 2-(2,3-dimethoxypropoxy)-3-methylbuta-1,3-diene?
2-(2,3-dimethoxypropoxy)-3-methylbuta-1,3-diene has a molecular weight of 186.25 g/mol, XLogP of 1.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethoxypropoxy)-3-methylbuta-1,3-diene is sourced from PubChem (CID 59816976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).