2-ethynyl-4-methoxy-1-methylbenzene

C10H10O — CID 130496372

IUPAC2-ethynyl-4-methoxy-1-methylbenzene
SMILESC#Cc1cc(OC)ccc1C
InChIInChI=1S/C10H10O/c1-4-9-7-10(11-3)6-5-8(9)2/h1,5-7H,2-3H3
InChIKeySIJFNCWJHFBRMF-UHFFFAOYSA-N
MW146.19 g/mol
LogP1.98
Rot. Bonds1

About 2-ethynyl-4-methoxy-1-methylbenzene

2-ethynyl-4-methoxy-1-methylbenzene (PubChem CID 130496372) has the molecular formula C10H10O and a molecular weight of 146.19 g/mol. Its IUPAC name is 2-ethynyl-4-methoxy-1-methylbenzene.

Molecular Properties

Compound Name2-ethynyl-4-methoxy-1-methylbenzene
PubChem CID130496372
Molecular FormulaC10H10O
Molecular Weight146.19 g/mol
Exact Mass146.07
IUPAC Name2-ethynyl-4-methoxy-1-methylbenzene
SMILESC#Cc1cc(OC)ccc1C
InChIInChI=1S/C10H10O/c1-4-9-7-10(11-3)6-5-8(9)2/h1,5-7H,2-3H3
InChIKeySIJFNCWJHFBRMF-UHFFFAOYSA-N
XLogP1.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Anethole
CID 637563
Methyleugenol
CID 7127
Estragole
CID 8815
4-Methylanisole
CID 7731
2-Methoxynaphthalene
CID 7119
Methylisoeugenol
CID 637776
3-Methoxytoluene
CID 7530
cis-Anethole
CID 1549040
Isoeugenyl methyl ether
CID 1549045
4-Propylanisole
CID 7702
4-Methoxybiphenyl
CID 11943
2-Ethoxynaphthalene
CID 7129

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-4-methoxy-1-methylbenzene?
The IUPAC name of 2-ethynyl-4-methoxy-1-methylbenzene (CID 130496372) is 2-ethynyl-4-methoxy-1-methylbenzene.
What is the SMILES notation for 2-ethynyl-4-methoxy-1-methylbenzene?
The canonical SMILES for 2-ethynyl-4-methoxy-1-methylbenzene is C#Cc1cc(OC)ccc1C.
What is the InChIKey of 2-ethynyl-4-methoxy-1-methylbenzene?
The InChIKey is SIJFNCWJHFBRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O/c1-4-9-7-10(11-3)6-5-8(9)2/h1,5-7H,2-3H3.
What are the key properties of 2-ethynyl-4-methoxy-1-methylbenzene?
2-ethynyl-4-methoxy-1-methylbenzene has a molecular weight of 146.19 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-4-methoxy-1-methylbenzene is sourced from PubChem (CID 130496372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).