[5-methyl-3-[(E)-2-phenylethenyl]hex-5-en-1-ynyl]benzene

C21H20 — CID 101459398

IUPAC[5-methyl-3-[(E)-2-phenylethenyl]hex-5-en-1-ynyl]benzene
SMILESC=C(C)CC(C#Cc1ccccc1)/C=C/c1ccccc1
InChIInChI=1S/C21H20/c1-18(2)17-21(15-13-19-9-5-3-6-10-19)16-14-20-11-7-4-8-12-20/h3-13,15,21H,1,17H2,2H3/b15-13+
InChIKeyQQRUGYUTKVCOED-FYWRMAATSA-N
MW272.39 g/mol
LogP5.33
Rot. Bonds4

About [5-methyl-3-[(E)-2-phenylethenyl]hex-5-en-1-ynyl]benzene

[5-methyl-3-[(E)-2-phenylethenyl]hex-5-en-1-ynyl]benzene (PubChem CID 101459398) has the molecular formula C21H20 and a molecular weight of 272.39 g/mol. Its IUPAC name is [5-methyl-3-[(E)-2-phenylethenyl]hex-5-en-1-ynyl]benzene.

Molecular Properties

Compound Name[5-methyl-3-[(E)-2-phenylethenyl]hex-5-en-1-ynyl]benzene
PubChem CID101459398
Molecular FormulaC21H20
Molecular Weight272.39 g/mol
Exact Mass272.16
IUPAC Name[5-methyl-3-[(E)-2-phenylethenyl]hex-5-en-1-ynyl]benzene
SMILESC=C(C)CC(C#Cc1ccccc1)/C=C/c1ccccc1
InChIInChI=1S/C21H20/c1-18(2)17-21(15-13-19-9-5-3-6-10-19)16-14-20-11-7-4-8-12-20/h3-13,15,21H,1,17H2,2H3/b15-13+
InChIKeyQQRUGYUTKVCOED-FYWRMAATSA-N
XLogP5.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.39
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-3-[(E)-2-phenylethenyl]hex-5-en-1-ynyl]benzene?
The IUPAC name of [5-methyl-3-[(E)-2-phenylethenyl]hex-5-en-1-ynyl]benzene (CID 101459398) is [5-methyl-3-[(E)-2-phenylethenyl]hex-5-en-1-ynyl]benzene.
What is the SMILES notation for [5-methyl-3-[(E)-2-phenylethenyl]hex-5-en-1-ynyl]benzene?
The canonical SMILES for [5-methyl-3-[(E)-2-phenylethenyl]hex-5-en-1-ynyl]benzene is C=C(C)CC(C#Cc1ccccc1)/C=C/c1ccccc1.
What is the InChIKey of [5-methyl-3-[(E)-2-phenylethenyl]hex-5-en-1-ynyl]benzene?
The InChIKey is QQRUGYUTKVCOED-FYWRMAATSA-N. The full InChI is InChI=1S/C21H20/c1-18(2)17-21(15-13-19-9-5-3-6-10-19)16-14-20-11-7-4-8-12-20/h3-13,15,21H,1,17H2,2H3/b15-13+.
What are the key properties of [5-methyl-3-[(E)-2-phenylethenyl]hex-5-en-1-ynyl]benzene?
[5-methyl-3-[(E)-2-phenylethenyl]hex-5-en-1-ynyl]benzene has a molecular weight of 272.39 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-3-[(E)-2-phenylethenyl]hex-5-en-1-ynyl]benzene is sourced from PubChem (CID 101459398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).