1-Ethynyl-4-methoxybenzene

C9H8O — CID 251020

IUPAC1-ethynyl-4-methoxybenzene
SMILESCOC1=CC=C(C=C1)C#C
InChIInChI=1S/C9H8O/c1-3-8-4-6-9(10-2)7-5-8/h1,4-7H,2H3
InChIKeyKBIAVTUACPKPFJ-UHFFFAOYSA-N
MW132.16 g/mol
LogP2.50
Rot. Bonds2

About 1-Ethynyl-4-methoxybenzene

1-Ethynyl-4-methoxybenzene (PubChem CID 251020) has the molecular formula C9H8O and a molecular weight of 132.16 g/mol. Its IUPAC name is 1-ethynyl-4-methoxybenzene.

Molecular Properties

Compound Name1-Ethynyl-4-methoxybenzene
PubChem CID251020
Molecular FormulaC9H8O
Molecular Weight132.16 g/mol
Exact Mass132.06
IUPAC Name1-ethynyl-4-methoxybenzene
SMILESCOC1=CC=C(C=C1)C#C
InChIInChI=1S/C9H8O/c1-3-8-4-6-9(10-2)7-5-8/h1,4-7H,2H3
InChIKeyKBIAVTUACPKPFJ-UHFFFAOYSA-N
XLogP2.50
TPSA9.20 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity134

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 52.50
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
Estragole
CID 8815
5-(4-methoxyphenyl)-3H-1,2-dithiole-3-thione
CID 2194
4-Methylanisole
CID 7731
Methylisoeugenol
CID 637776
3-Methoxytoluene
CID 7530
cis-Anethole
CID 1549040
Isoeugenyl methyl ether
CID 1549045
1-(4-Methoxyphenyl)-1-penten-3-one
CID 5803450
4-Propylanisole
CID 7702
2-Methylanisole
CID 33637
4-Methoxybiphenyl
CID 11943

Frequently Asked Questions

What is the IUPAC name of 1-Ethynyl-4-methoxybenzene?
The IUPAC name of 1-Ethynyl-4-methoxybenzene (CID 251020) is 1-ethynyl-4-methoxybenzene.
What is the SMILES notation for 1-Ethynyl-4-methoxybenzene?
The canonical SMILES for 1-Ethynyl-4-methoxybenzene is COC1=CC=C(C=C1)C#C.
What is the InChIKey of 1-Ethynyl-4-methoxybenzene?
The InChIKey is KBIAVTUACPKPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O/c1-3-8-4-6-9(10-2)7-5-8/h1,4-7H,2H3.
What are the key properties of 1-Ethynyl-4-methoxybenzene?
1-Ethynyl-4-methoxybenzene has a molecular weight of 132.16 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Ethynyl-4-methoxybenzene is sourced from PubChem (CID 251020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).