ethyl 3-(4-methylbenzene-5-id-1-yl)prop-2-ynoate;yttrium

C12H11O2Y- — CID 59371812

IUPACethyl 3-(4-methylbenzene-5-id-1-yl)prop-2-ynoate;yttrium
SMILESCCOC(=O)C#Cc1c[c-]c(C)cc1.[Y]
InChIInChI=1S/C12H11O2.Y/c1-3-14-12(13)9-8-11-6-4-10(2)5-7-11;/h4,6-7H,3H2,1-2H3;/q-1;
InChIKeyNCLCHTVZYQPNBM-UHFFFAOYSA-N
MW276.12 g/mol
LogP1.71
Rot. Bonds1

About ethyl 3-(4-methylbenzene-5-id-1-yl)prop-2-ynoate;yttrium

ethyl 3-(4-methylbenzene-5-id-1-yl)prop-2-ynoate;yttrium (PubChem CID 59371812) has the molecular formula C12H11O2Y- and a molecular weight of 276.12 g/mol. Its IUPAC name is ethyl 3-(4-methylbenzene-5-id-1-yl)prop-2-ynoate;yttrium.

Molecular Properties

Compound Nameethyl 3-(4-methylbenzene-5-id-1-yl)prop-2-ynoate;yttrium
PubChem CID59371812
Molecular FormulaC12H11O2Y-
Molecular Weight276.12 g/mol
Exact Mass275.98
IUPAC Nameethyl 3-(4-methylbenzene-5-id-1-yl)prop-2-ynoate;yttrium
SMILESCCOC(=O)C#Cc1c[c-]c(C)cc1.[Y]
InChIInChI=1S/C12H11O2.Y/c1-3-14-12(13)9-8-11-6-4-10(2)5-7-11;/h4,6-7H,3H2,1-2H3;/q-1;
InChIKeyNCLCHTVZYQPNBM-UHFFFAOYSA-N
XLogP1.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.12
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 ethyl 3-(4-methylbenzene-5-id-1-yl)prop-2-ynoate;yttrium?
The IUPAC name of ethyl 3-(4-methylbenzene-5-id-1-yl)prop-2-ynoate;yttrium (CID 59371812) is ethyl 3-(4-methylbenzene-5-id-1-yl)prop-2-ynoate;yttrium.
What is the SMILES notation for ethyl 3-(4-methylbenzene-5-id-1-yl)prop-2-ynoate;yttrium?
The canonical SMILES for ethyl 3-(4-methylbenzene-5-id-1-yl)prop-2-ynoate;yttrium is CCOC(=O)C#Cc1c[c-]c(C)cc1.[Y].
What is the InChIKey of ethyl 3-(4-methylbenzene-5-id-1-yl)prop-2-ynoate;yttrium?
The InChIKey is NCLCHTVZYQPNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11O2.Y/c1-3-14-12(13)9-8-11-6-4-10(2)5-7-11;/h4,6-7H,3H2,1-2H3;/q-1;.
What are the key properties of ethyl 3-(4-methylbenzene-5-id-1-yl)prop-2-ynoate;yttrium?
ethyl 3-(4-methylbenzene-5-id-1-yl)prop-2-ynoate;yttrium has a molecular weight of 276.12 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylbenzene-5-id-1-yl)prop-2-ynoate;yttrium is sourced from PubChem (CID 59371812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).