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

C9H16O — CID 15032896

IUPAC(1E)-3-methyl-1-[(2-methylpropan-2-yl)oxy]buta-1,3-diene
SMILESC=C(C)/C=C/OC(C)(C)C
InChIInChI=1S/C9H16O/c1-8(2)6-7-10-9(3,4)5/h6-7H,1H2,2-5H3/b7-6+
InChIKeyCTEFATSRKGPTLD-VOTSOKGWSA-N
MW140.23 g/mol
LogP2.89
Rot. Bonds2

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

(1E)-3-methyl-1-[(2-methylpropan-2-yl)oxy]buta-1,3-diene (PubChem CID 15032896) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is (1E)-3-methyl-1-[(2-methylpropan-2-yl)oxy]buta-1,3-diene.

Molecular Properties

Compound Name(1E)-3-methyl-1-[(2-methylpropan-2-yl)oxy]buta-1,3-diene
PubChem CID15032896
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name(1E)-3-methyl-1-[(2-methylpropan-2-yl)oxy]buta-1,3-diene
SMILESC=C(C)/C=C/OC(C)(C)C
InChIInChI=1S/C9H16O/c1-8(2)6-7-10-9(3,4)5/h6-7H,1H2,2-5H3/b7-6+
InChIKeyCTEFATSRKGPTLD-VOTSOKGWSA-N
XLogP2.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1E)-1-methoxy-3-methylbuta-1,3-diene
CID 10877062
[(1Z)-1-ethoxy-2-methylbuta-1,3-dienyl]-triethylgermane
CID 11630412
2,5-Dimethyloxepin
CID 21718221
[(1Z)-1-ethoxy-3-methylbuta-1,3-dienyl]-trimethylgermane
CID 101385690
(1E)-1-ethoxy-2-methylbuta-1,3-diene
CID 10171239
1-Ethoxy-3-methyl-1,3-butadiene
CID 12627913
1-Methoxy-3-methylbuta-1,3-diene
CID 53717135
1-Ethoxy-2-methyl-1,3-butadiene
CID 53723659
Ethoxyisoprene
CID 53857848
Isoprenyl ether
CID 57029633
(E)-2-methyl-1-[(2-methylpropan-2-yl)oxy]but-1-ene
CID 13138919
2-[(1E)-buta-1,3-dienoxy]-2-methylpropane
CID 13764368

Frequently Asked Questions

What is the IUPAC name of (1E)-3-methyl-1-[(2-methylpropan-2-yl)oxy]buta-1,3-diene?
The IUPAC name of (1E)-3-methyl-1-[(2-methylpropan-2-yl)oxy]buta-1,3-diene (CID 15032896) is (1E)-3-methyl-1-[(2-methylpropan-2-yl)oxy]buta-1,3-diene.
What is the SMILES notation for (1E)-3-methyl-1-[(2-methylpropan-2-yl)oxy]buta-1,3-diene?
The canonical SMILES for (1E)-3-methyl-1-[(2-methylpropan-2-yl)oxy]buta-1,3-diene is C=C(C)/C=C/OC(C)(C)C.
What is the InChIKey of (1E)-3-methyl-1-[(2-methylpropan-2-yl)oxy]buta-1,3-diene?
The InChIKey is CTEFATSRKGPTLD-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H16O/c1-8(2)6-7-10-9(3,4)5/h6-7H,1H2,2-5H3/b7-6+.
What are the key properties of (1E)-3-methyl-1-[(2-methylpropan-2-yl)oxy]buta-1,3-diene?
(1E)-3-methyl-1-[(2-methylpropan-2-yl)oxy]buta-1,3-diene has a molecular weight of 140.23 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-3-methyl-1-[(2-methylpropan-2-yl)oxy]buta-1,3-diene is sourced from PubChem (CID 15032896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).