3-[3-[2-[3-(8-methoxy-2,8-dimethylnona-1,4-dien-6-ynyl)phenyl]ethenyl]phenyl]thiophene

C30H30OS — CID 54294370

IUPAC3-[3-[2-[3-(8-methoxy-2,8-dimethylnona-1,4-dien-6-ynyl)phenyl]ethenyl]phenyl]thiophene
SMILESCOC(C)(C)C#CC=CCC(C)=Cc1cccc(C=Cc2cccc(-c3ccsc3)c2)c1
InChIInChI=1S/C30H30OS/c1-24(10-6-5-7-18-30(2,3)31-4)20-27-13-8-11-25(21-27)15-16-26-12-9-14-28(22-26)29-17-19-32-23-29/h5-6,8-9,11-17,19-23H,10H2,1-4H3
InChIKeyRZTMSTVRWIHJCH-UHFFFAOYSA-N
MW438.64 g/mol
LogP8.36
Rot. Bonds7

About 3-[3-[2-[3-(8-methoxy-2,8-dimethylnona-1,4-dien-6-ynyl)phenyl]ethenyl]phenyl]thiophene

3-[3-[2-[3-(8-methoxy-2,8-dimethylnona-1,4-dien-6-ynyl)phenyl]ethenyl]phenyl]thiophene (PubChem CID 54294370) has the molecular formula C30H30OS and a molecular weight of 438.64 g/mol. Its IUPAC name is 3-[3-[2-[3-(8-methoxy-2,8-dimethylnona-1,4-dien-6-ynyl)phenyl]ethenyl]phenyl]thiophene.

Molecular Properties

Compound Name3-[3-[2-[3-(8-methoxy-2,8-dimethylnona-1,4-dien-6-ynyl)phenyl]ethenyl]phenyl]thiophene
PubChem CID54294370
Molecular FormulaC30H30OS
Molecular Weight438.64 g/mol
Exact Mass438.20
IUPAC Name3-[3-[2-[3-(8-methoxy-2,8-dimethylnona-1,4-dien-6-ynyl)phenyl]ethenyl]phenyl]thiophene
SMILESCOC(C)(C)C#CC=CCC(C)=Cc1cccc(C=Cc2cccc(-c3ccsc3)c2)c1
InChIInChI=1S/C30H30OS/c1-24(10-6-5-7-18-30(2,3)31-4)20-27-13-8-11-25(21-27)15-16-26-12-9-14-28(22-26)29-17-19-32-23-29/h5-6,8-9,11-17,19-23H,10H2,1-4H3
InChIKeyRZTMSTVRWIHJCH-UHFFFAOYSA-N
XLogP8.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.64
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[3-(8-methoxy-2,8-dimethylnona-1,4-dien-6-ynyl)phenyl]ethenyl]phenyl]thiophene?
The IUPAC name of 3-[3-[2-[3-(8-methoxy-2,8-dimethylnona-1,4-dien-6-ynyl)phenyl]ethenyl]phenyl]thiophene (CID 54294370) is 3-[3-[2-[3-(8-methoxy-2,8-dimethylnona-1,4-dien-6-ynyl)phenyl]ethenyl]phenyl]thiophene.
What is the SMILES notation for 3-[3-[2-[3-(8-methoxy-2,8-dimethylnona-1,4-dien-6-ynyl)phenyl]ethenyl]phenyl]thiophene?
The canonical SMILES for 3-[3-[2-[3-(8-methoxy-2,8-dimethylnona-1,4-dien-6-ynyl)phenyl]ethenyl]phenyl]thiophene is COC(C)(C)C#CC=CCC(C)=Cc1cccc(C=Cc2cccc(-c3ccsc3)c2)c1.
What is the InChIKey of 3-[3-[2-[3-(8-methoxy-2,8-dimethylnona-1,4-dien-6-ynyl)phenyl]ethenyl]phenyl]thiophene?
The InChIKey is RZTMSTVRWIHJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30OS/c1-24(10-6-5-7-18-30(2,3)31-4)20-27-13-8-11-25(21-27)15-16-26-12-9-14-28(22-26)29-17-19-32-23-29/h5-6,8-9,11-17,19-23H,10H2,1-4H3.
What are the key properties of 3-[3-[2-[3-(8-methoxy-2,8-dimethylnona-1,4-dien-6-ynyl)phenyl]ethenyl]phenyl]thiophene?
3-[3-[2-[3-(8-methoxy-2,8-dimethylnona-1,4-dien-6-ynyl)phenyl]ethenyl]phenyl]thiophene has a molecular weight of 438.64 g/mol, XLogP of 8.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[3-(8-methoxy-2,8-dimethylnona-1,4-dien-6-ynyl)phenyl]ethenyl]phenyl]thiophene is sourced from PubChem (CID 54294370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).