1-methyl-2-[(E)-5-phenylpent-4-en-1-ynyl]benzene

C18H16 — CID 164683493

IUPAC1-methyl-2-[(E)-5-phenylpent-4-en-1-ynyl]benzene
SMILESCc1ccccc1C#CC/C=C/c1ccccc1
InChIInChI=1S/C18H16/c1-16-10-8-9-15-18(16)14-7-3-6-13-17-11-4-2-5-12-17/h2,4-6,8-13,15H,3H2,1H3/b13-6+
InChIKeyKPXNCGIVDVIUAW-AWNIVKPZSA-N
MW232.33 g/mol
LogP4.45
Rot. Bonds2

About 1-methyl-2-[(E)-5-phenylpent-4-en-1-ynyl]benzene

1-methyl-2-[(E)-5-phenylpent-4-en-1-ynyl]benzene (PubChem CID 164683493) has the molecular formula C18H16 and a molecular weight of 232.33 g/mol. Its IUPAC name is 1-methyl-2-[(E)-5-phenylpent-4-en-1-ynyl]benzene.

Molecular Properties

Compound Name1-methyl-2-[(E)-5-phenylpent-4-en-1-ynyl]benzene
PubChem CID164683493
Molecular FormulaC18H16
Molecular Weight232.33 g/mol
Exact Mass232.13
IUPAC Name1-methyl-2-[(E)-5-phenylpent-4-en-1-ynyl]benzene
SMILESCc1ccccc1C#CC/C=C/c1ccccc1
InChIInChI=1S/C18H16/c1-16-10-8-9-15-18(16)14-7-3-6-13-17-11-4-2-5-12-17/h2,4-6,8-13,15H,3H2,1H3/b13-6+
InChIKeyKPXNCGIVDVIUAW-AWNIVKPZSA-N
XLogP4.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(E)-5-phenylpent-4-en-1-ynyl]benzene?
The IUPAC name of 1-methyl-2-[(E)-5-phenylpent-4-en-1-ynyl]benzene (CID 164683493) is 1-methyl-2-[(E)-5-phenylpent-4-en-1-ynyl]benzene.
What is the SMILES notation for 1-methyl-2-[(E)-5-phenylpent-4-en-1-ynyl]benzene?
The canonical SMILES for 1-methyl-2-[(E)-5-phenylpent-4-en-1-ynyl]benzene is Cc1ccccc1C#CC/C=C/c1ccccc1.
What is the InChIKey of 1-methyl-2-[(E)-5-phenylpent-4-en-1-ynyl]benzene?
The InChIKey is KPXNCGIVDVIUAW-AWNIVKPZSA-N. The full InChI is InChI=1S/C18H16/c1-16-10-8-9-15-18(16)14-7-3-6-13-17-11-4-2-5-12-17/h2,4-6,8-13,15H,3H2,1H3/b13-6+.
What are the key properties of 1-methyl-2-[(E)-5-phenylpent-4-en-1-ynyl]benzene?
1-methyl-2-[(E)-5-phenylpent-4-en-1-ynyl]benzene has a molecular weight of 232.33 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(E)-5-phenylpent-4-en-1-ynyl]benzene is sourced from PubChem (CID 164683493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).