1-(3-methoxyprop-1-ynyl)-4-methylbenzene

C11H12O — CID 15241990

IUPAC1-(3-methoxyprop-1-ynyl)-4-methylbenzene
SMILESCOCC#Cc1ccc(C)cc1
InChIInChI=1S/C11H12O/c1-10-5-7-11(8-6-10)4-3-9-12-2/h5-8H,9H2,1-2H3
InChIKeyMNDQCBZMLHVXFU-UHFFFAOYSA-N
MW160.22 g/mol
LogP1.99
Rot. Bonds1

About 1-(3-methoxyprop-1-ynyl)-4-methylbenzene

1-(3-methoxyprop-1-ynyl)-4-methylbenzene (PubChem CID 15241990) has the molecular formula C11H12O and a molecular weight of 160.22 g/mol. Its IUPAC name is 1-(3-methoxyprop-1-ynyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(3-methoxyprop-1-ynyl)-4-methylbenzene
PubChem CID15241990
Molecular FormulaC11H12O
Molecular Weight160.22 g/mol
Exact Mass160.09
IUPAC Name1-(3-methoxyprop-1-ynyl)-4-methylbenzene
SMILESCOCC#Cc1ccc(C)cc1
InChIInChI=1S/C11H12O/c1-10-5-7-11(8-6-10)4-3-9-12-2/h5-8H,9H2,1-2H3
InChIKeyMNDQCBZMLHVXFU-UHFFFAOYSA-N
XLogP1.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-methoxyprop-1-ynyl)-4-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyprop-1-ynyl)-4-methylbenzene?
The IUPAC name of 1-(3-methoxyprop-1-ynyl)-4-methylbenzene (CID 15241990) is 1-(3-methoxyprop-1-ynyl)-4-methylbenzene.
What is the SMILES notation for 1-(3-methoxyprop-1-ynyl)-4-methylbenzene?
The canonical SMILES for 1-(3-methoxyprop-1-ynyl)-4-methylbenzene is COCC#Cc1ccc(C)cc1.
What is the InChIKey of 1-(3-methoxyprop-1-ynyl)-4-methylbenzene?
The InChIKey is MNDQCBZMLHVXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O/c1-10-5-7-11(8-6-10)4-3-9-12-2/h5-8H,9H2,1-2H3.
What are the key properties of 1-(3-methoxyprop-1-ynyl)-4-methylbenzene?
1-(3-methoxyprop-1-ynyl)-4-methylbenzene has a molecular weight of 160.22 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyprop-1-ynyl)-4-methylbenzene is sourced from PubChem (CID 15241990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).