2-[2-(4-methylbenzene-6-id-1-yl)prop-2-enyl]propane-1,3-diol;bis(yttrium)

C13H17O2Y2- — CID 161019858

IUPAC2-[2-(4-methylbenzene-6-id-1-yl)prop-2-enyl]propane-1,3-diol;bis(yttrium)
SMILESC=C(CC(CO)CO)c1[c-]cc(C)cc1.[Y].[Y]
InChIInChI=1S/C13H17O2.2Y/c1-10-3-5-13(6-4-10)11(2)7-12(8-14)9-15;;/h3-5,12,14-15H,2,7-9H2,1H3;;/q-1;;
InChIKeyJJHRPOSDDHDFGF-UHFFFAOYSA-N
MW383.09 g/mol
LogP1.79
Rot. Bonds5

About 2-[2-(4-methylbenzene-6-id-1-yl)prop-2-enyl]propane-1,3-diol;bis(yttrium)

2-[2-(4-methylbenzene-6-id-1-yl)prop-2-enyl]propane-1,3-diol;bis(yttrium) (PubChem CID 161019858) has the molecular formula C13H17O2Y2- and a molecular weight of 383.09 g/mol. Its IUPAC name is 2-[2-(4-methylbenzene-6-id-1-yl)prop-2-enyl]propane-1,3-diol;bis(yttrium).

Molecular Properties

Compound Name2-[2-(4-methylbenzene-6-id-1-yl)prop-2-enyl]propane-1,3-diol;bis(yttrium)
PubChem CID161019858
Molecular FormulaC13H17O2Y2-
Molecular Weight383.09 g/mol
Exact Mass382.94
IUPAC Name2-[2-(4-methylbenzene-6-id-1-yl)prop-2-enyl]propane-1,3-diol;bis(yttrium)
SMILESC=C(CC(CO)CO)c1[c-]cc(C)cc1.[Y].[Y]
InChIInChI=1S/C13H17O2.2Y/c1-10-3-5-13(6-4-10)11(2)7-12(8-14)9-15;;/h3-5,12,14-15H,2,7-9H2,1H3;;/q-1;;
InChIKeyJJHRPOSDDHDFGF-UHFFFAOYSA-N
XLogP1.79
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.09
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylbenzene-6-id-1-yl)prop-2-enyl]propane-1,3-diol;bis(yttrium)?
The IUPAC name of 2-[2-(4-methylbenzene-6-id-1-yl)prop-2-enyl]propane-1,3-diol;bis(yttrium) (CID 161019858) is 2-[2-(4-methylbenzene-6-id-1-yl)prop-2-enyl]propane-1,3-diol;bis(yttrium).
What is the SMILES notation for 2-[2-(4-methylbenzene-6-id-1-yl)prop-2-enyl]propane-1,3-diol;bis(yttrium)?
The canonical SMILES for 2-[2-(4-methylbenzene-6-id-1-yl)prop-2-enyl]propane-1,3-diol;bis(yttrium) is C=C(CC(CO)CO)c1[c-]cc(C)cc1.[Y].[Y].
What is the InChIKey of 2-[2-(4-methylbenzene-6-id-1-yl)prop-2-enyl]propane-1,3-diol;bis(yttrium)?
The InChIKey is JJHRPOSDDHDFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17O2.2Y/c1-10-3-5-13(6-4-10)11(2)7-12(8-14)9-15;;/h3-5,12,14-15H,2,7-9H2,1H3;;/q-1;;.
What are the key properties of 2-[2-(4-methylbenzene-6-id-1-yl)prop-2-enyl]propane-1,3-diol;bis(yttrium)?
2-[2-(4-methylbenzene-6-id-1-yl)prop-2-enyl]propane-1,3-diol;bis(yttrium) has a molecular weight of 383.09 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylbenzene-6-id-1-yl)prop-2-enyl]propane-1,3-diol;bis(yttrium) is sourced from PubChem (CID 161019858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).