(1E)-3-methoxy-1-[(2-methylpropan-2-yl)oxy]buta-1,3-diene

C9H16O2 — CID 19873311

IUPAC(1E)-3-methoxy-1-[(2-methylpropan-2-yl)oxy]buta-1,3-diene
SMILESC=C(/C=C/OC(C)(C)C)OC
InChIInChI=1S/C9H16O2/c1-8(10-5)6-7-11-9(2,3)4/h6-7H,1H2,2-5H3/b7-6+
InChIKeyVMXHNQJXMCKAPV-VOTSOKGWSA-N
MW156.22 g/mol
LogP2.48
Rot. Bonds3

About (1E)-3-methoxy-1-[(2-methylpropan-2-yl)oxy]buta-1,3-diene

(1E)-3-methoxy-1-[(2-methylpropan-2-yl)oxy]buta-1,3-diene (PubChem CID 19873311) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (1E)-3-methoxy-1-[(2-methylpropan-2-yl)oxy]buta-1,3-diene.

Molecular Properties

Compound Name(1E)-3-methoxy-1-[(2-methylpropan-2-yl)oxy]buta-1,3-diene
PubChem CID19873311
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(1E)-3-methoxy-1-[(2-methylpropan-2-yl)oxy]buta-1,3-diene
SMILESC=C(/C=C/OC(C)(C)C)OC
InChIInChI=1S/C9H16O2/c1-8(10-5)6-7-11-9(2,3)4/h6-7H,1H2,2-5H3/b7-6+
InChIKeyVMXHNQJXMCKAPV-VOTSOKGWSA-N
XLogP2.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1E)-3-methoxy-1-[(2-methylpropan-2-yl)oxy]buta-1,3-diene?
The IUPAC name of (1E)-3-methoxy-1-[(2-methylpropan-2-yl)oxy]buta-1,3-diene (CID 19873311) is (1E)-3-methoxy-1-[(2-methylpropan-2-yl)oxy]buta-1,3-diene.
What is the SMILES notation for (1E)-3-methoxy-1-[(2-methylpropan-2-yl)oxy]buta-1,3-diene?
The canonical SMILES for (1E)-3-methoxy-1-[(2-methylpropan-2-yl)oxy]buta-1,3-diene is C=C(/C=C/OC(C)(C)C)OC.
What is the InChIKey of (1E)-3-methoxy-1-[(2-methylpropan-2-yl)oxy]buta-1,3-diene?
The InChIKey is VMXHNQJXMCKAPV-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H16O2/c1-8(10-5)6-7-11-9(2,3)4/h6-7H,1H2,2-5H3/b7-6+.
What are the key properties of (1E)-3-methoxy-1-[(2-methylpropan-2-yl)oxy]buta-1,3-diene?
(1E)-3-methoxy-1-[(2-methylpropan-2-yl)oxy]buta-1,3-diene has a molecular weight of 156.22 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-3-methoxy-1-[(2-methylpropan-2-yl)oxy]buta-1,3-diene is sourced from PubChem (CID 19873311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).