1-but-3-enyl-4-[2-(4-hept-4-enylphenyl)ethynyl]benzene

C25H28 — CID 139754665

IUPAC1-but-3-enyl-4-[2-(4-hept-4-enylphenyl)ethynyl]benzene
SMILESC=CCCc1ccc(C#Cc2ccc(CCCC=CCC)cc2)cc1
InChIInChI=1S/C25H28/c1-3-5-7-8-9-11-23-14-18-25(19-15-23)21-20-24-16-12-22(13-17-24)10-6-4-2/h4-5,7,12-19H,2-3,6,8-11H2,1H3
InChIKeyGBZXMUCHLHEADZ-UHFFFAOYSA-N
MW328.50 g/mol
LogP6.49
Rot. Bonds8

About 1-but-3-enyl-4-[2-(4-hept-4-enylphenyl)ethynyl]benzene

1-but-3-enyl-4-[2-(4-hept-4-enylphenyl)ethynyl]benzene (PubChem CID 139754665) has the molecular formula C25H28 and a molecular weight of 328.50 g/mol. Its IUPAC name is 1-but-3-enyl-4-[2-(4-hept-4-enylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-but-3-enyl-4-[2-(4-hept-4-enylphenyl)ethynyl]benzene
PubChem CID139754665
Molecular FormulaC25H28
Molecular Weight328.50 g/mol
Exact Mass328.22
IUPAC Name1-but-3-enyl-4-[2-(4-hept-4-enylphenyl)ethynyl]benzene
SMILESC=CCCc1ccc(C#Cc2ccc(CCCC=CCC)cc2)cc1
InChIInChI=1S/C25H28/c1-3-5-7-8-9-11-23-14-18-25(19-15-23)21-20-24-16-12-22(13-17-24)10-6-4-2/h4-5,7,12-19H,2-3,6,8-11H2,1H3
InChIKeyGBZXMUCHLHEADZ-UHFFFAOYSA-N
XLogP6.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-but-3-enyl-4-[2-(3-butylphenyl)ethynyl]benzene
CID 174432880
1-[2-[4-[(E)-hex-3-enyl]phenyl]ethynyl]-4-(4-methylphenyl)benzene
CID 139764861
1-chloro-4-[2-(4-pent-4-enylphenyl)ethynyl]benzene
CID 139750869
1-hex-5-enyl-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
CID 139764887
1-hex-4-enyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 139743480
1-pent-4-enyl-4-(4-prop-1-ynylphenyl)benzene
CID 19781306
1-but-3-enyl-4-[2-(4-propoxyphenyl)ethynyl]benzene
CID 139767186
1-ethoxy-4-[2-(4-hex-5-enylphenyl)ethynyl]benzene
CID 139767171
1-butyl-4-[(E)-hex-3-enyl]benzene
CID 91565101
1,2,3-trifluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]benzene
CID 139750868
1-but-3-enyl-4-hexylbenzene
CID 91077567
5-but-3-enyl-2-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1,3-difluorobenzene
CID 67683002

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-4-[2-(4-hept-4-enylphenyl)ethynyl]benzene?
The IUPAC name of 1-but-3-enyl-4-[2-(4-hept-4-enylphenyl)ethynyl]benzene (CID 139754665) is 1-but-3-enyl-4-[2-(4-hept-4-enylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-but-3-enyl-4-[2-(4-hept-4-enylphenyl)ethynyl]benzene?
The canonical SMILES for 1-but-3-enyl-4-[2-(4-hept-4-enylphenyl)ethynyl]benzene is C=CCCc1ccc(C#Cc2ccc(CCCC=CCC)cc2)cc1.
What is the InChIKey of 1-but-3-enyl-4-[2-(4-hept-4-enylphenyl)ethynyl]benzene?
The InChIKey is GBZXMUCHLHEADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28/c1-3-5-7-8-9-11-23-14-18-25(19-15-23)21-20-24-16-12-22(13-17-24)10-6-4-2/h4-5,7,12-19H,2-3,6,8-11H2,1H3.
What are the key properties of 1-but-3-enyl-4-[2-(4-hept-4-enylphenyl)ethynyl]benzene?
1-but-3-enyl-4-[2-(4-hept-4-enylphenyl)ethynyl]benzene has a molecular weight of 328.50 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-4-[2-(4-hept-4-enylphenyl)ethynyl]benzene is sourced from PubChem (CID 139754665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).