but-1-yne;1-methoxy-4-methylbenzene;toluene

C19H24O — CID 161112740

IUPACbut-1-yne;1-methoxy-4-methylbenzene;toluene
SMILESC#CCC.COc1ccc(C)cc1.Cc1ccccc1
InChIInChI=1S/C8H10O.C7H8.C4H6/c1-7-3-5-8(9-2)6-4-7;1-7-5-3-2-4-6-7;1-3-4-2/h3-6H,1-2H3;2-6H,1H3;1H,4H2,2H3
InChIKeyUJXJXIGEIJYENS-UHFFFAOYSA-N
MW268.40 g/mol
LogP5.03
Rot. Bonds1

About but-1-yne;1-methoxy-4-methylbenzene;toluene

but-1-yne;1-methoxy-4-methylbenzene;toluene (PubChem CID 161112740) has the molecular formula C19H24O and a molecular weight of 268.40 g/mol. Its IUPAC name is but-1-yne;1-methoxy-4-methylbenzene;toluene.

Molecular Properties

Compound Namebut-1-yne;1-methoxy-4-methylbenzene;toluene
PubChem CID161112740
Molecular FormulaC19H24O
Molecular Weight268.40 g/mol
Exact Mass268.18
IUPAC Namebut-1-yne;1-methoxy-4-methylbenzene;toluene
SMILESC#CCC.COc1ccc(C)cc1.Cc1ccccc1
InChIInChI=1S/C8H10O.C7H8.C4H6/c1-7-3-5-8(9-2)6-4-7;1-7-5-3-2-4-6-7;1-3-4-2/h3-6H,1-2H3;2-6H,1H3;1H,4H2,2H3
InChIKeyUJXJXIGEIJYENS-UHFFFAOYSA-N
XLogP5.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.40
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze but-1-yne;1-methoxy-4-methylbenzene;toluene with MolForge

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

Launch Full Analysis

Related Compounds

but-1-yne;toluene
CID 160606146
1-methoxy-4-methylbenzene;propane
CID 142064987
methane;1-methoxy-4-methylbenzene;propane;1,2-xylene
CID 158575939
1-(113C)methoxy-4-methylbenzene
CID 166176950
1,2-dichlorobenzene;1-methoxy-4-methylbenzene
CID 158750380
methane;1-methoxy-4-methylbenzene;1-methyl-4-phenylbenzene
CID 160612603
anisole;ethane;methane;toluene
CID 162203446
anisole;ethane;methoxymethane;toluene
CID 91157363
1-methoxy-4-methylbenzene;phenol
CID 167630836
anisole;ethane;ethylbenzene;toluene
CID 91215230
1,4-dimethoxybenzene;ethane;methane;1,4-xylene
CID 161140185
N,N-diethylethanamine;1-methoxy-4-methylbenzene
CID 90934747

Frequently Asked Questions

What is the IUPAC name of but-1-yne;1-methoxy-4-methylbenzene;toluene?
The IUPAC name of but-1-yne;1-methoxy-4-methylbenzene;toluene (CID 161112740) is but-1-yne;1-methoxy-4-methylbenzene;toluene.
What is the SMILES notation for but-1-yne;1-methoxy-4-methylbenzene;toluene?
The canonical SMILES for but-1-yne;1-methoxy-4-methylbenzene;toluene is C#CCC.COc1ccc(C)cc1.Cc1ccccc1.
What is the InChIKey of but-1-yne;1-methoxy-4-methylbenzene;toluene?
The InChIKey is UJXJXIGEIJYENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O.C7H8.C4H6/c1-7-3-5-8(9-2)6-4-7;1-7-5-3-2-4-6-7;1-3-4-2/h3-6H,1-2H3;2-6H,1H3;1H,4H2,2H3.
What are the key properties of but-1-yne;1-methoxy-4-methylbenzene;toluene?
but-1-yne;1-methoxy-4-methylbenzene;toluene has a molecular weight of 268.40 g/mol, XLogP of 5.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-yne;1-methoxy-4-methylbenzene;toluene is sourced from PubChem (CID 161112740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).