3-[3-(7,13,13-trimethyltetradeca-1,6,9-trien-11-ynyl)phenyl]thiophene

C27H32S — CID 173343751

IUPAC3-[3-(7,13,13-trimethyltetradeca-1,6,9-trien-11-ynyl)phenyl]thiophene
SMILESCC(=CCCCC=Cc1cccc(-c2ccsc2)c1)CC=CC#CC(C)(C)C
InChIInChI=1S/C27H32S/c1-23(14-9-7-11-19-27(2,3)4)13-8-5-6-10-15-24-16-12-17-25(21-24)26-18-20-28-22-26/h7,9-10,12-13,15-18,20-22H,5-6,8,14H2,1-4H3
InChIKeyJDNRDPMSWDPCHW-UHFFFAOYSA-N
MW388.62 g/mol
LogP8.54
Rot. Bonds8

About 3-[3-(7,13,13-trimethyltetradeca-1,6,9-trien-11-ynyl)phenyl]thiophene

3-[3-(7,13,13-trimethyltetradeca-1,6,9-trien-11-ynyl)phenyl]thiophene (PubChem CID 173343751) has the molecular formula C27H32S and a molecular weight of 388.62 g/mol. Its IUPAC name is 3-[3-(7,13,13-trimethyltetradeca-1,6,9-trien-11-ynyl)phenyl]thiophene.

Molecular Properties

Compound Name3-[3-(7,13,13-trimethyltetradeca-1,6,9-trien-11-ynyl)phenyl]thiophene
PubChem CID173343751
Molecular FormulaC27H32S
Molecular Weight388.62 g/mol
Exact Mass388.22
IUPAC Name3-[3-(7,13,13-trimethyltetradeca-1,6,9-trien-11-ynyl)phenyl]thiophene
SMILESCC(=CCCCC=Cc1cccc(-c2ccsc2)c1)CC=CC#CC(C)(C)C
InChIInChI=1S/C27H32S/c1-23(14-9-7-11-19-27(2,3)4)13-8-5-6-10-15-24-16-12-17-25(21-24)26-18-20-28-22-26/h7,9-10,12-13,15-18,20-22H,5-6,8,14H2,1-4H3
InChIKeyJDNRDPMSWDPCHW-UHFFFAOYSA-N
XLogP8.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.62
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of 3-[3-(7,13,13-trimethyltetradeca-1,6,9-trien-11-ynyl)phenyl]thiophene?
The IUPAC name of 3-[3-(7,13,13-trimethyltetradeca-1,6,9-trien-11-ynyl)phenyl]thiophene (CID 173343751) is 3-[3-(7,13,13-trimethyltetradeca-1,6,9-trien-11-ynyl)phenyl]thiophene.
What is the SMILES notation for 3-[3-(7,13,13-trimethyltetradeca-1,6,9-trien-11-ynyl)phenyl]thiophene?
The canonical SMILES for 3-[3-(7,13,13-trimethyltetradeca-1,6,9-trien-11-ynyl)phenyl]thiophene is CC(=CCCCC=Cc1cccc(-c2ccsc2)c1)CC=CC#CC(C)(C)C.
What is the InChIKey of 3-[3-(7,13,13-trimethyltetradeca-1,6,9-trien-11-ynyl)phenyl]thiophene?
The InChIKey is JDNRDPMSWDPCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32S/c1-23(14-9-7-11-19-27(2,3)4)13-8-5-6-10-15-24-16-12-17-25(21-24)26-18-20-28-22-26/h7,9-10,12-13,15-18,20-22H,5-6,8,14H2,1-4H3.
What are the key properties of 3-[3-(7,13,13-trimethyltetradeca-1,6,9-trien-11-ynyl)phenyl]thiophene?
3-[3-(7,13,13-trimethyltetradeca-1,6,9-trien-11-ynyl)phenyl]thiophene has a molecular weight of 388.62 g/mol, XLogP of 8.54, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(7,13,13-trimethyltetradeca-1,6,9-trien-11-ynyl)phenyl]thiophene is sourced from PubChem (CID 173343751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).