(3-ethylbenzene-5-id-1-yl)methanol;penta-1,3-diyne;tungsten;yttrium

C14H15OW2Y- — CID 158482006

IUPAC(3-ethylbenzene-5-id-1-yl)methanol;penta-1,3-diyne;tungsten;yttrium
SMILESC#CC#CC.CCc1c[c-]cc(CO)c1.[W].[W].[Y]
InChIInChI=1S/C9H11O.C5H4.2W.Y/c1-2-8-4-3-5-9(6-8)7-10;1-3-5-4-2;;;/h4-6,10H,2,7H2,1H3;1H,2H3;;;/q-1;;;;
InChIKeyQIRBPSJDDNZQKC-UHFFFAOYSA-N
MW655.86 g/mol
LogP2.18
Rot. Bonds2

About (3-ethylbenzene-5-id-1-yl)methanol;penta-1,3-diyne;tungsten;yttrium

(3-ethylbenzene-5-id-1-yl)methanol;penta-1,3-diyne;tungsten;yttrium (PubChem CID 158482006) has the molecular formula C14H15OW2Y- and a molecular weight of 655.86 g/mol. Its IUPAC name is (3-ethylbenzene-5-id-1-yl)methanol;penta-1,3-diyne;tungsten;yttrium.

Molecular Properties

Compound Name(3-ethylbenzene-5-id-1-yl)methanol;penta-1,3-diyne;tungsten;yttrium
PubChem CID158482006
Molecular FormulaC14H15OW2Y-
Molecular Weight655.86 g/mol
Exact Mass655.92
IUPAC Name(3-ethylbenzene-5-id-1-yl)methanol;penta-1,3-diyne;tungsten;yttrium
SMILESC#CC#CC.CCc1c[c-]cc(CO)c1.[W].[W].[Y]
InChIInChI=1S/C9H11O.C5H4.2W.Y/c1-2-8-4-3-5-9(6-8)7-10;1-3-5-4-2;;;/h4-6,10H,2,7H2,1H3;1H,2H3;;;/q-1;;;;
InChIKeyQIRBPSJDDNZQKC-UHFFFAOYSA-N
XLogP2.18
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.86
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-ethylbenzene-5-id-1-yl)methanol;penta-1,3-diyne;tungsten;yttrium?
The IUPAC name of (3-ethylbenzene-5-id-1-yl)methanol;penta-1,3-diyne;tungsten;yttrium (CID 158482006) is (3-ethylbenzene-5-id-1-yl)methanol;penta-1,3-diyne;tungsten;yttrium.
What is the SMILES notation for (3-ethylbenzene-5-id-1-yl)methanol;penta-1,3-diyne;tungsten;yttrium?
The canonical SMILES for (3-ethylbenzene-5-id-1-yl)methanol;penta-1,3-diyne;tungsten;yttrium is C#CC#CC.CCc1c[c-]cc(CO)c1.[W].[W].[Y].
What is the InChIKey of (3-ethylbenzene-5-id-1-yl)methanol;penta-1,3-diyne;tungsten;yttrium?
The InChIKey is QIRBPSJDDNZQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11O.C5H4.2W.Y/c1-2-8-4-3-5-9(6-8)7-10;1-3-5-4-2;;;/h4-6,10H,2,7H2,1H3;1H,2H3;;;/q-1;;;;.
What are the key properties of (3-ethylbenzene-5-id-1-yl)methanol;penta-1,3-diyne;tungsten;yttrium?
(3-ethylbenzene-5-id-1-yl)methanol;penta-1,3-diyne;tungsten;yttrium has a molecular weight of 655.86 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylbenzene-5-id-1-yl)methanol;penta-1,3-diyne;tungsten;yttrium is sourced from PubChem (CID 158482006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).