bis((1E)-3-methanidyl-1-methoxybuta-1,3-diene);yttrium

C12H18O2Y-2 — CID 135037431

IUPACbis((1E)-3-methanidyl-1-methoxybuta-1,3-diene);yttrium
SMILESC=C([CH2-])/C=C/OC.C=C([CH2-])/C=C/OC.[Y]
InChIInChI=1S/2C6H9O.Y/c2*1-6(2)4-5-7-3;/h2*4-5H,1-2H2,3H3;/q2*-1;/b2*5-4+;
InChIKeyXTQBVVSSVKAYHC-WDTNTSJCSA-N
MW283.18 g/mol
LogP3.07
Rot. Bonds4

About bis((1E)-3-methanidyl-1-methoxybuta-1,3-diene);yttrium

bis((1E)-3-methanidyl-1-methoxybuta-1,3-diene);yttrium (PubChem CID 135037431) has the molecular formula C12H18O2Y-2 and a molecular weight of 283.18 g/mol. Its IUPAC name is bis((1E)-3-methanidyl-1-methoxybuta-1,3-diene);yttrium.

Molecular Properties

Compound Namebis((1E)-3-methanidyl-1-methoxybuta-1,3-diene);yttrium
PubChem CID135037431
Molecular FormulaC12H18O2Y-2
Molecular Weight283.18 g/mol
Exact Mass283.04
IUPAC Namebis((1E)-3-methanidyl-1-methoxybuta-1,3-diene);yttrium
SMILESC=C([CH2-])/C=C/OC.C=C([CH2-])/C=C/OC.[Y]
InChIInChI=1S/2C6H9O.Y/c2*1-6(2)4-5-7-3;/h2*4-5H,1-2H2,3H3;/q2*-1;/b2*5-4+;
InChIKeyXTQBVVSSVKAYHC-WDTNTSJCSA-N
XLogP3.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.18
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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
[(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
(3E)-3-(ethoxymethylidene)hex-1-ene
CID 13495212
(3E)-3-(ethoxymethylidene)hept-1-ene
CID 13495214
1-Pentene, 3-(ethoxymethylene)-, (3E)-
CID 92033873

Frequently Asked Questions

What is the IUPAC name of bis((1E)-3-methanidyl-1-methoxybuta-1,3-diene);yttrium?
The IUPAC name of bis((1E)-3-methanidyl-1-methoxybuta-1,3-diene);yttrium (CID 135037431) is bis((1E)-3-methanidyl-1-methoxybuta-1,3-diene);yttrium.
What is the SMILES notation for bis((1E)-3-methanidyl-1-methoxybuta-1,3-diene);yttrium?
The canonical SMILES for bis((1E)-3-methanidyl-1-methoxybuta-1,3-diene);yttrium is C=C([CH2-])/C=C/OC.C=C([CH2-])/C=C/OC.[Y].
What is the InChIKey of bis((1E)-3-methanidyl-1-methoxybuta-1,3-diene);yttrium?
The InChIKey is XTQBVVSSVKAYHC-WDTNTSJCSA-N. The full InChI is InChI=1S/2C6H9O.Y/c2*1-6(2)4-5-7-3;/h2*4-5H,1-2H2,3H3;/q2*-1;/b2*5-4+;.
What are the key properties of bis((1E)-3-methanidyl-1-methoxybuta-1,3-diene);yttrium?
bis((1E)-3-methanidyl-1-methoxybuta-1,3-diene);yttrium has a molecular weight of 283.18 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis((1E)-3-methanidyl-1-methoxybuta-1,3-diene);yttrium is sourced from PubChem (CID 135037431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).