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
4-methoxybuta-1,3-dien-2-yl(trimethyl)silane
CID 86613460
sodium;hydride;3-methoxyprop-2-enoic acid
CID 175287980
(1E,3E)-4-methoxy-1-[(1Z,3E)-4-methoxy-2-methylbuta-1,3-dienoxy]-2-methylbuta-1,3-diene
CID 101010584
(E)-4-methoxy-2-oxobut-3-enoyl chloride
CID 15651848
(3E,5E)-4-[(Z)-2-methoxyethenyl]-5-[(Z)-prop-1-enyl]octa-1,3,5,7-tetraene
CID 130219587
(E)-1-chloro-4-methoxybut-3-en-2-one
CID 117273029
1,8-dimethoxyocta-1,3,5,7-tetraene
CID 163444931
2-butoxyethyl 2-methylprop-2-enoate;3-methoxyprop-2-enoic acid
CID 174875688
8-[(3E)-4-methoxybuta-1,3-dien-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 167274139
ethane;(1Z)-1-methoxybuta-1,3-diene
CID 143380385
[(E)-5-methoxy-3-methylidenepent-4-enyl]sulfanylbenzene
CID 13215981

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).