(2E)-hexa-2,5-dien-1-one;yttrium(3+)

C6H7OY+2 — CID 20773911

IUPAC(2E)-hexa-2,5-dien-1-one;yttrium(3+)
SMILESC=CC/C=C/[C-]=O.[Y+3]
InChIInChI=1S/C6H7O.Y/c1-2-3-4-5-6-7;/h2,4-5H,1,3H2;/q-1;+3/b5-4+;
InChIKeyVEHTVCDVMOYDPA-FXRZFVDSSA-N
MW184.03 g/mol
LogP1.23
Rot. Bonds3

About (2E)-hexa-2,5-dien-1-one;yttrium(3+)

(2E)-hexa-2,5-dien-1-one;yttrium(3+) (PubChem CID 20773911) has the molecular formula C6H7OY+2 and a molecular weight of 184.03 g/mol. Its IUPAC name is (2E)-hexa-2,5-dien-1-one;yttrium(3+).

Molecular Properties

Compound Name(2E)-hexa-2,5-dien-1-one;yttrium(3+)
PubChem CID20773911
Molecular FormulaC6H7OY+2
Molecular Weight184.03 g/mol
Exact Mass183.95
IUPAC Name(2E)-hexa-2,5-dien-1-one;yttrium(3+)
SMILESC=CC/C=C/[C-]=O.[Y+3]
InChIInChI=1S/C6H7O.Y/c1-2-3-4-5-6-7;/h2,4-5H,1,3H2;/q-1;+3/b5-4+;
InChIKeyVEHTVCDVMOYDPA-FXRZFVDSSA-N
XLogP1.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.03
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-hexa-2,5-dien-1-one;yttrium
CID 59997179
1-penta-1,4-dienylsulfonylpenta-1,4-diene
CID 173151693
(1E)-1-fluoropenta-1,4-diene
CID 87196328
hexa-1,4-diene
CID 163631115
6-iodohexa-1,4-diene
CID 73158271
hexa-1,4-diene;hydrate
CID 162019515
CID 134888999
CID 134888999
(4Z)-octa-1,4,7-trien-3-one
CID 134866608
(3Z)-hepta-1,3,6-trien-1-one
CID 134874022
N-penta-1,4-dienylformamide
CID 174468643
penta-1,4-diene-1-sulfonamide
CID 174872703
N-[(1E)-penta-1,4-dienyl]formamide
CID 143527082

Frequently Asked Questions

What is the IUPAC name of (2E)-hexa-2,5-dien-1-one;yttrium(3+)?
The IUPAC name of (2E)-hexa-2,5-dien-1-one;yttrium(3+) (CID 20773911) is (2E)-hexa-2,5-dien-1-one;yttrium(3+).
What is the SMILES notation for (2E)-hexa-2,5-dien-1-one;yttrium(3+)?
The canonical SMILES for (2E)-hexa-2,5-dien-1-one;yttrium(3+) is C=CC/C=C/[C-]=O.[Y+3].
What is the InChIKey of (2E)-hexa-2,5-dien-1-one;yttrium(3+)?
The InChIKey is VEHTVCDVMOYDPA-FXRZFVDSSA-N. The full InChI is InChI=1S/C6H7O.Y/c1-2-3-4-5-6-7;/h2,4-5H,1,3H2;/q-1;+3/b5-4+;.
What are the key properties of (2E)-hexa-2,5-dien-1-one;yttrium(3+)?
(2E)-hexa-2,5-dien-1-one;yttrium(3+) has a molecular weight of 184.03 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-hexa-2,5-dien-1-one;yttrium(3+) is sourced from PubChem (CID 20773911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).