3,4-bis(4-decan-4-yloxybutyl)thiophene

C32H60O2S — CID 67519549

IUPAC3,4-bis(4-decan-4-yloxybutyl)thiophene
SMILESCCCCCCC(CCC)OCCCCc1cscc1CCCCOC(CCC)CCCCCC
InChIInChI=1S/C32H60O2S/c1-5-9-11-13-23-31(19-7-3)33-25-17-15-21-29-27-35-28-30(29)22-16-18-26-34-32(20-8-4)24-14-12-10-6-2/h27-28,31-32H,5-26H2,1-4H3
InChIKeyJYVQOQVNGSLIBH-UHFFFAOYSA-N
MW508.90 g/mol
LogP10.70
Rot. Bonds26

About 3,4-bis(4-decan-4-yloxybutyl)thiophene

3,4-bis(4-decan-4-yloxybutyl)thiophene (PubChem CID 67519549) has the molecular formula C32H60O2S and a molecular weight of 508.90 g/mol. Its IUPAC name is 3,4-bis(4-decan-4-yloxybutyl)thiophene.

Molecular Properties

Compound Name3,4-bis(4-decan-4-yloxybutyl)thiophene
PubChem CID67519549
Molecular FormulaC32H60O2S
Molecular Weight508.90 g/mol
Exact Mass508.43
IUPAC Name3,4-bis(4-decan-4-yloxybutyl)thiophene
SMILESCCCCCCC(CCC)OCCCCc1cscc1CCCCOC(CCC)CCCCCC
InChIInChI=1S/C32H60O2S/c1-5-9-11-13-23-31(19-7-3)33-25-17-15-21-29-27-35-28-30(29)22-16-18-26-34-32(20-8-4)24-14-12-10-6-2/h27-28,31-32H,5-26H2,1-4H3
InChIKeyJYVQOQVNGSLIBH-UHFFFAOYSA-N
XLogP10.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.90
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-didecylthiophene
CID 21200004
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CID 20520524
10-decoxyicosane
CID 150196888
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CID 21200067
3,7-didodecoxydodecane
CID 123502949
1,3-didecoxyundecane
CID 142711236
3-pentoxyhexadecan-1-amine
CID 153320725
19-[5-(5-bromopentoxy)pentadecyl]heptatriacontane
CID 177291631
3-methyl-4-octylthiophene
CID 22052993
2-(12-icosoxyoctadecyl)-1H-imidazole
CID 141072232
5-docosan-5-yloxypentan-1-ol
CID 139884775
1-[(2S)-2-octadecoxypentoxy]octadecane
CID 173435478

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(4-decan-4-yloxybutyl)thiophene?
The IUPAC name of 3,4-bis(4-decan-4-yloxybutyl)thiophene (CID 67519549) is 3,4-bis(4-decan-4-yloxybutyl)thiophene.
What is the SMILES notation for 3,4-bis(4-decan-4-yloxybutyl)thiophene?
The canonical SMILES for 3,4-bis(4-decan-4-yloxybutyl)thiophene is CCCCCCC(CCC)OCCCCc1cscc1CCCCOC(CCC)CCCCCC.
What is the InChIKey of 3,4-bis(4-decan-4-yloxybutyl)thiophene?
The InChIKey is JYVQOQVNGSLIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H60O2S/c1-5-9-11-13-23-31(19-7-3)33-25-17-15-21-29-27-35-28-30(29)22-16-18-26-34-32(20-8-4)24-14-12-10-6-2/h27-28,31-32H,5-26H2,1-4H3.
What are the key properties of 3,4-bis(4-decan-4-yloxybutyl)thiophene?
3,4-bis(4-decan-4-yloxybutyl)thiophene has a molecular weight of 508.90 g/mol, XLogP of 10.70, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-decan-4-yloxybutyl)thiophene is sourced from PubChem (CID 67519549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).