4-ethynyl-1-(methoxymethyl)-2-methylbenzene

C11H12O — CID 131989894

IUPAC4-ethynyl-1-(methoxymethyl)-2-methylbenzene
SMILESC#Cc1ccc(COC)c(C)c1
InChIInChI=1S/C11H12O/c1-4-10-5-6-11(8-12-3)9(2)7-10/h1,5-7H,8H2,2-3H3
InChIKeySHJNZXFEYQBAEM-UHFFFAOYSA-N
MW160.22 g/mol
LogP2.12
Rot. Bonds2

About 4-ethynyl-1-(methoxymethyl)-2-methylbenzene

4-ethynyl-1-(methoxymethyl)-2-methylbenzene (PubChem CID 131989894) has the molecular formula C11H12O and a molecular weight of 160.22 g/mol. Its IUPAC name is 4-ethynyl-1-(methoxymethyl)-2-methylbenzene.

Molecular Properties

Compound Name4-ethynyl-1-(methoxymethyl)-2-methylbenzene
PubChem CID131989894
Molecular FormulaC11H12O
Molecular Weight160.22 g/mol
Exact Mass160.09
IUPAC Name4-ethynyl-1-(methoxymethyl)-2-methylbenzene
SMILESC#Cc1ccc(COC)c(C)c1
InChIInChI=1S/C11H12O/c1-4-10-5-6-11(8-12-3)9(2)7-10/h1,5-7H,8H2,2-3H3
InChIKeySHJNZXFEYQBAEM-UHFFFAOYSA-N
XLogP2.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-(methoxymethyl)-2-methylbenzene?
The IUPAC name of 4-ethynyl-1-(methoxymethyl)-2-methylbenzene (CID 131989894) is 4-ethynyl-1-(methoxymethyl)-2-methylbenzene.
What is the SMILES notation for 4-ethynyl-1-(methoxymethyl)-2-methylbenzene?
The canonical SMILES for 4-ethynyl-1-(methoxymethyl)-2-methylbenzene is C#Cc1ccc(COC)c(C)c1.
What is the InChIKey of 4-ethynyl-1-(methoxymethyl)-2-methylbenzene?
The InChIKey is SHJNZXFEYQBAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O/c1-4-10-5-6-11(8-12-3)9(2)7-10/h1,5-7H,8H2,2-3H3.
What are the key properties of 4-ethynyl-1-(methoxymethyl)-2-methylbenzene?
4-ethynyl-1-(methoxymethyl)-2-methylbenzene has a molecular weight of 160.22 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-(methoxymethyl)-2-methylbenzene is sourced from PubChem (CID 131989894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).