1-deuterio-3-methylbut-2-en-1-one;yttrium

C5H7OY- — CID 58620268

IUPAC1-deuterio-3-methylbut-2-en-1-one;yttrium
SMILES[2H]C(=O)[C-]=C(C)C.[Y]
InChIInChI=1S/C5H7O.Y/c1-5(2)3-4-6;/h4H,1-2H3;/q-1;/i4D;
InChIKeyOWUKKBLWORYJRX-BCVNIXSYSA-N
MW173.02 g/mol
LogP0.95
Rot. Bonds1

About 1-deuterio-3-methylbut-2-en-1-one;yttrium

1-deuterio-3-methylbut-2-en-1-one;yttrium (PubChem CID 58620268) has the molecular formula C5H7OY- and a molecular weight of 173.02 g/mol. Its IUPAC name is 1-deuterio-3-methylbut-2-en-1-one;yttrium.

Molecular Properties

Compound Name1-deuterio-3-methylbut-2-en-1-one;yttrium
PubChem CID58620268
Molecular FormulaC5H7OY-
Molecular Weight173.02 g/mol
Exact Mass172.96
IUPAC Name1-deuterio-3-methylbut-2-en-1-one;yttrium
SMILES[2H]C(=O)[C-]=C(C)C.[Y]
InChIInChI=1S/C5H7O.Y/c1-5(2)3-4-6;/h4H,1-2H3;/q-1;/i4D;
InChIKeyOWUKKBLWORYJRX-BCVNIXSYSA-N
XLogP0.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.02
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Fluoro-3-methylbut-2-enal
CID 13397627
2,3-Dimethyl-but-2-enal
CID 11018812
2,3-Dimethylbutenedial
CID 433651
Dimethyl maleic aldehyde
CID 6858156
(Z)-3-fluoro-2-methylbut-2-enal
CID 59796925
3-Fluoro-2-methylbut-2-enal
CID 72564412
2-Iodo-3-methylbut-2-enal
CID 102321454
(E)-2,3-dimethylbut-2-enedial
CID 6284863
Carbanide;2-methylbut-2-enal;yttrium
CID 60081107
Prop-1-ene-1,1,2-tricarbaldehyde
CID 140568585
Carbanide;2-methylbut-2-enal;tungsten;yttrium
CID 160311159
CID 13317832
CID 13317832

Frequently Asked Questions

What is the IUPAC name of 1-deuterio-3-methylbut-2-en-1-one;yttrium?
The IUPAC name of 1-deuterio-3-methylbut-2-en-1-one;yttrium (CID 58620268) is 1-deuterio-3-methylbut-2-en-1-one;yttrium.
What is the SMILES notation for 1-deuterio-3-methylbut-2-en-1-one;yttrium?
The canonical SMILES for 1-deuterio-3-methylbut-2-en-1-one;yttrium is [2H]C(=O)[C-]=C(C)C.[Y].
What is the InChIKey of 1-deuterio-3-methylbut-2-en-1-one;yttrium?
The InChIKey is OWUKKBLWORYJRX-BCVNIXSYSA-N. The full InChI is InChI=1S/C5H7O.Y/c1-5(2)3-4-6;/h4H,1-2H3;/q-1;/i4D;.
What are the key properties of 1-deuterio-3-methylbut-2-en-1-one;yttrium?
1-deuterio-3-methylbut-2-en-1-one;yttrium has a molecular weight of 173.02 g/mol, XLogP of 0.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-3-methylbut-2-en-1-one;yttrium is sourced from PubChem (CID 58620268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).