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

C11H13O2Y- — CID 58711671

IUPAC1-(3,5-dimethylbenzene-4-id-1-yl)oxypropan-2-one;yttrium
SMILESCC(=O)COc1cc(C)[c-]c(C)c1.[Y]
InChIInChI=1S/C11H13O2.Y/c1-8-4-9(2)6-11(5-8)13-7-10(3)12;/h5-6H,7H2,1-3H3;/q-1;
InChIKeyVODPTRFAEJDKGR-UHFFFAOYSA-N
MW266.13 g/mol
LogP2.07
Rot. Bonds3

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

1-(3,5-dimethylbenzene-4-id-1-yl)oxypropan-2-one;yttrium (PubChem CID 58711671) has the molecular formula C11H13O2Y- and a molecular weight of 266.13 g/mol. Its IUPAC name is 1-(3,5-dimethylbenzene-4-id-1-yl)oxypropan-2-one;yttrium.

Molecular Properties

Compound Name1-(3,5-dimethylbenzene-4-id-1-yl)oxypropan-2-one;yttrium
PubChem CID58711671
Molecular FormulaC11H13O2Y-
Molecular Weight266.13 g/mol
Exact Mass266.00
IUPAC Name1-(3,5-dimethylbenzene-4-id-1-yl)oxypropan-2-one;yttrium
SMILESCC(=O)COc1cc(C)[c-]c(C)c1.[Y]
InChIInChI=1S/C11H13O2.Y/c1-8-4-9(2)6-11(5-8)13-7-10(3)12;/h5-6H,7H2,1-3H3;/q-1;
InChIKeyVODPTRFAEJDKGR-UHFFFAOYSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.13
LogP ≤ 52.07
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-(4-Fluorocyclohexa-1,5-dien-1-yl)oxypropan-2-one
CID 68173363
1-Cyclohexa-1,5-dien-1-yloxypropan-2-one
CID 23166254
(3-Ethoxycyclohexa-2,4-dien-1-ylidene)methanone
CID 53843626
1-Ethoxy-2,3,5-trimethylbenzene-4-ide;yttrium
CID 58636649
1-(4-Tert-butylbenzene-6-id-1-yl)oxypropan-2-one;rhodium
CID 58700455
3-(3,5-Dimethylbenzene-4-id-1-yl)oxybutan-2-one;yttrium
CID 58711672
Carbanide;1-(2,6-dimethylbenzene-4-id-1-yl)oxypropan-2-one;yttrium
CID 59905131
(6E)-5-methyl-6-prop-2-enylidenepyran-3-one
CID 91593772
1-[(4Z)-4-ethylidenefuran-2-yl]ethanone
CID 126611341
1-(Cyclohexa-1,5-dien-1-ylmethoxy)propan-2-one
CID 142482257
1-(2,6-Dimethylcyclohexa-1,5-dien-1-yl)oxypropan-2-one
CID 143537901
3-(Cyclohexa-1,5-dien-1-ylmethoxy)-2-methylpyran-4-one
CID 147618992

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylbenzene-4-id-1-yl)oxypropan-2-one;yttrium?
The IUPAC name of 1-(3,5-dimethylbenzene-4-id-1-yl)oxypropan-2-one;yttrium (CID 58711671) is 1-(3,5-dimethylbenzene-4-id-1-yl)oxypropan-2-one;yttrium.
What is the SMILES notation for 1-(3,5-dimethylbenzene-4-id-1-yl)oxypropan-2-one;yttrium?
The canonical SMILES for 1-(3,5-dimethylbenzene-4-id-1-yl)oxypropan-2-one;yttrium is CC(=O)COc1cc(C)[c-]c(C)c1.[Y].
What is the InChIKey of 1-(3,5-dimethylbenzene-4-id-1-yl)oxypropan-2-one;yttrium?
The InChIKey is VODPTRFAEJDKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13O2.Y/c1-8-4-9(2)6-11(5-8)13-7-10(3)12;/h5-6H,7H2,1-3H3;/q-1;.
What are the key properties of 1-(3,5-dimethylbenzene-4-id-1-yl)oxypropan-2-one;yttrium?
1-(3,5-dimethylbenzene-4-id-1-yl)oxypropan-2-one;yttrium has a molecular weight of 266.13 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylbenzene-4-id-1-yl)oxypropan-2-one;yttrium is sourced from PubChem (CID 58711671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).