1-ethenyl-4-methylbenzene;2-methylbuta-1,3-diene;2-methylprop-1-ene

C18H26 — CID 159294849

IUPAC1-ethenyl-4-methylbenzene;2-methylbuta-1,3-diene;2-methylprop-1-ene
SMILESC=C(C)C.C=CC(=C)C.C=Cc1ccc(C)cc1
InChIInChI=1S/C9H10.C5H8.C4H8/c1-3-9-6-4-8(2)5-7-9;1-4-5(2)3;1-4(2)3/h3-7H,1H2,2H3;4H,1-2H2,3H3;1H2,2-3H3
InChIKeyLAOUNGYUCAGCIL-UHFFFAOYSA-N
MW242.41 g/mol
LogP5.97
Rot. Bonds2

About 1-ethenyl-4-methylbenzene;2-methylbuta-1,3-diene;2-methylprop-1-ene

1-ethenyl-4-methylbenzene;2-methylbuta-1,3-diene;2-methylprop-1-ene (PubChem CID 159294849) has the molecular formula C18H26 and a molecular weight of 242.41 g/mol. Its IUPAC name is 1-ethenyl-4-methylbenzene;2-methylbuta-1,3-diene;2-methylprop-1-ene.

Molecular Properties

Compound Name1-ethenyl-4-methylbenzene;2-methylbuta-1,3-diene;2-methylprop-1-ene
PubChem CID159294849
Molecular FormulaC18H26
Molecular Weight242.41 g/mol
Exact Mass242.20
IUPAC Name1-ethenyl-4-methylbenzene;2-methylbuta-1,3-diene;2-methylprop-1-ene
SMILESC=C(C)C.C=CC(=C)C.C=Cc1ccc(C)cc1
InChIInChI=1S/C9H10.C5H8.C4H8/c1-3-9-6-4-8(2)5-7-9;1-4-5(2)3;1-4(2)3/h3-7H,1H2,2H3;4H,1-2H2,3H3;1H2,2-3H3
InChIKeyLAOUNGYUCAGCIL-UHFFFAOYSA-N
XLogP5.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.41
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-ethenyl-4-methylbenzene;2-methylbuta-1,3-diene;2-methylprop-1-ene 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-ethenyl-4-methylbenzene;2-methylbuta-1,3-diene;2-methylprop-1-ene?
The IUPAC name of 1-ethenyl-4-methylbenzene;2-methylbuta-1,3-diene;2-methylprop-1-ene (CID 159294849) is 1-ethenyl-4-methylbenzene;2-methylbuta-1,3-diene;2-methylprop-1-ene.
What is the SMILES notation for 1-ethenyl-4-methylbenzene;2-methylbuta-1,3-diene;2-methylprop-1-ene?
The canonical SMILES for 1-ethenyl-4-methylbenzene;2-methylbuta-1,3-diene;2-methylprop-1-ene is C=C(C)C.C=CC(=C)C.C=Cc1ccc(C)cc1.
What is the InChIKey of 1-ethenyl-4-methylbenzene;2-methylbuta-1,3-diene;2-methylprop-1-ene?
The InChIKey is LAOUNGYUCAGCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10.C5H8.C4H8/c1-3-9-6-4-8(2)5-7-9;1-4-5(2)3;1-4(2)3/h3-7H,1H2,2H3;4H,1-2H2,3H3;1H2,2-3H3.
What are the key properties of 1-ethenyl-4-methylbenzene;2-methylbuta-1,3-diene;2-methylprop-1-ene?
1-ethenyl-4-methylbenzene;2-methylbuta-1,3-diene;2-methylprop-1-ene has a molecular weight of 242.41 g/mol, XLogP of 5.97, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-4-methylbenzene;2-methylbuta-1,3-diene;2-methylprop-1-ene is sourced from PubChem (CID 159294849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).