ethynyl (2-methylphenyl) carbonate

C10H8O3 — CID 89437310

IUPACethynyl (2-methylphenyl) carbonate
SMILESC#COC(=O)Oc1ccccc1C
InChIInChI=1S/C10H8O3/c1-3-12-10(11)13-9-7-5-4-6-8(9)2/h1,4-7H,2H3
InChIKeyLZCYESBWJUMBCK-UHFFFAOYSA-N
MW176.17 g/mol
LogP2.10
Rot. Bonds1

About ethynyl (2-methylphenyl) carbonate

ethynyl (2-methylphenyl) carbonate (PubChem CID 89437310) has the molecular formula C10H8O3 and a molecular weight of 176.17 g/mol. Its IUPAC name is ethynyl (2-methylphenyl) carbonate.

Molecular Properties

Compound Nameethynyl (2-methylphenyl) carbonate
PubChem CID89437310
Molecular FormulaC10H8O3
Molecular Weight176.17 g/mol
Exact Mass176.05
IUPAC Nameethynyl (2-methylphenyl) carbonate
SMILESC#COC(=O)Oc1ccccc1C
InChIInChI=1S/C10H8O3/c1-3-12-10(11)13-9-7-5-4-6-8(9)2/h1,4-7H,2H3
InChIKeyLZCYESBWJUMBCK-UHFFFAOYSA-N
XLogP2.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethynyl (2-methylphenyl) carbonate?
The IUPAC name of ethynyl (2-methylphenyl) carbonate (CID 89437310) is ethynyl (2-methylphenyl) carbonate.
What is the SMILES notation for ethynyl (2-methylphenyl) carbonate?
The canonical SMILES for ethynyl (2-methylphenyl) carbonate is C#COC(=O)Oc1ccccc1C.
What is the InChIKey of ethynyl (2-methylphenyl) carbonate?
The InChIKey is LZCYESBWJUMBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3/c1-3-12-10(11)13-9-7-5-4-6-8(9)2/h1,4-7H,2H3.
What are the key properties of ethynyl (2-methylphenyl) carbonate?
ethynyl (2-methylphenyl) carbonate has a molecular weight of 176.17 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethynyl (2-methylphenyl) carbonate is sourced from PubChem (CID 89437310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).