3-(3,5-dimethylbenzene-4-id-1-yl)oxybutan-2-one;yttrium

C12H15O2Y- — CID 58711672

IUPAC3-(3,5-dimethylbenzene-4-id-1-yl)oxybutan-2-one;yttrium
SMILESCC(=O)C(C)Oc1cc(C)[c-]c(C)c1.[Y]
InChIInChI=1S/C12H15O2.Y/c1-8-5-9(2)7-12(6-8)14-11(4)10(3)13;/h6-7,11H,1-4H3;/q-1;
InChIKeyHKCVQLUTEQMPIA-UHFFFAOYSA-N
MW280.16 g/mol
LogP2.46
Rot. Bonds3

About 3-(3,5-dimethylbenzene-4-id-1-yl)oxybutan-2-one;yttrium

3-(3,5-dimethylbenzene-4-id-1-yl)oxybutan-2-one;yttrium (PubChem CID 58711672) has the molecular formula C12H15O2Y- and a molecular weight of 280.16 g/mol. Its IUPAC name is 3-(3,5-dimethylbenzene-4-id-1-yl)oxybutan-2-one;yttrium.

Molecular Properties

Compound Name3-(3,5-dimethylbenzene-4-id-1-yl)oxybutan-2-one;yttrium
PubChem CID58711672
Molecular FormulaC12H15O2Y-
Molecular Weight280.16 g/mol
Exact Mass280.01
IUPAC Name3-(3,5-dimethylbenzene-4-id-1-yl)oxybutan-2-one;yttrium
SMILESCC(=O)C(C)Oc1cc(C)[c-]c(C)c1.[Y]
InChIInChI=1S/C12H15O2.Y/c1-8-5-9(2)7-12(6-8)14-11(4)10(3)13;/h6-7,11H,1-4H3;/q-1;
InChIKeyHKCVQLUTEQMPIA-UHFFFAOYSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2H-pyran-2-yl)ethanone
CID 20253312
1-Cyclohexa-1,5-dien-1-yloxypropan-2-one
CID 23166254
1-(3,5-Dimethylbenzene-4-id-1-yl)oxypropan-2-one;yttrium
CID 58711671
Carbanide;1-(2,6-dimethylbenzene-4-id-1-yl)oxypropan-2-one;yttrium
CID 59905131
4-Methyl-8,9-dihydro-1,5-benzodioxepin-3-one
CID 66876211
(6E)-5-methyl-6-prop-2-enylidenepyran-3-one
CID 91593772
1-(3-methyl-2H-pyran-2-yl)ethanone
CID 141173110
2-deuterio-1-(2H-pyran-2-yl)ethanone
CID 141188224
1-(2,6-Dimethylcyclohexa-1,5-dien-1-yl)oxypropan-2-one
CID 143537901
1-(4-Methylidenecyclohexa-1,5-dien-1-yl)oxypropan-2-one
CID 151524947
1-[3-(methoxymethyl)-2H-pyran-6-yl]ethanone
CID 159393916

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylbenzene-4-id-1-yl)oxybutan-2-one;yttrium?
The IUPAC name of 3-(3,5-dimethylbenzene-4-id-1-yl)oxybutan-2-one;yttrium (CID 58711672) is 3-(3,5-dimethylbenzene-4-id-1-yl)oxybutan-2-one;yttrium.
What is the SMILES notation for 3-(3,5-dimethylbenzene-4-id-1-yl)oxybutan-2-one;yttrium?
The canonical SMILES for 3-(3,5-dimethylbenzene-4-id-1-yl)oxybutan-2-one;yttrium is CC(=O)C(C)Oc1cc(C)[c-]c(C)c1.[Y].
What is the InChIKey of 3-(3,5-dimethylbenzene-4-id-1-yl)oxybutan-2-one;yttrium?
The InChIKey is HKCVQLUTEQMPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15O2.Y/c1-8-5-9(2)7-12(6-8)14-11(4)10(3)13;/h6-7,11H,1-4H3;/q-1;.
What are the key properties of 3-(3,5-dimethylbenzene-4-id-1-yl)oxybutan-2-one;yttrium?
3-(3,5-dimethylbenzene-4-id-1-yl)oxybutan-2-one;yttrium has a molecular weight of 280.16 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylbenzene-4-id-1-yl)oxybutan-2-one;yttrium is sourced from PubChem (CID 58711672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).