3,4-dibutoxy-2-[2-(3,4-dibutoxythiophen-2-yl)ethenyl]thiophene

C26H40O4S2 — CID 71346103

IUPAC3,4-dibutoxy-2-[2-(3,4-dibutoxythiophen-2-yl)ethenyl]thiophene
SMILESCCCCOc1csc(C=Cc2scc(OCCCC)c2OCCCC)c1OCCCC
InChIInChI=1S/C26H40O4S2/c1-5-9-15-27-21-19-31-23(25(21)29-17-11-7-3)13-14-24-26(30-18-12-8-4)22(20-32-24)28-16-10-6-2/h13-14,19-20H,5-12,15-18H2,1-4H3
InChIKeyVXIFALGZEMHJRL-UHFFFAOYSA-N
MW480.74 g/mol
LogP8.70
Rot. Bonds18

About 3,4-dibutoxy-2-[2-(3,4-dibutoxythiophen-2-yl)ethenyl]thiophene

3,4-dibutoxy-2-[2-(3,4-dibutoxythiophen-2-yl)ethenyl]thiophene (PubChem CID 71346103) has the molecular formula C26H40O4S2 and a molecular weight of 480.74 g/mol. Its IUPAC name is 3,4-dibutoxy-2-[2-(3,4-dibutoxythiophen-2-yl)ethenyl]thiophene.

Molecular Properties

Compound Name3,4-dibutoxy-2-[2-(3,4-dibutoxythiophen-2-yl)ethenyl]thiophene
PubChem CID71346103
Molecular FormulaC26H40O4S2
Molecular Weight480.74 g/mol
Exact Mass480.24
IUPAC Name3,4-dibutoxy-2-[2-(3,4-dibutoxythiophen-2-yl)ethenyl]thiophene
SMILESCCCCOc1csc(C=Cc2scc(OCCCC)c2OCCCC)c1OCCCC
InChIInChI=1S/C26H40O4S2/c1-5-9-15-27-21-19-31-23(25(21)29-17-11-7-3)13-14-24-26(30-18-12-8-4)22(20-32-24)28-16-10-6-2/h13-14,19-20H,5-12,15-18H2,1-4H3
InChIKeyVXIFALGZEMHJRL-UHFFFAOYSA-N
XLogP8.70
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.74
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 170905012
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CID 102447325
1,2,3-tributoxy-5-butylbenzene
CID 91807962
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
1,4-dibutoxynaphthalene
CID 22016411
2-bromo-3-butoxythiophene
CID 90107659
1-butoxy-3,4-diethoxy-2-propoxybenzene
CID 70308911
1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934
2-methyl-3-octadecoxythiophene
CID 91356993
1-[(E)-2-bromoethenyl]-2-butoxybenzene
CID 165465465
4,5,9,10,15,16,20,21-octaheptoxyhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaene
CID 100946508
1,2,3-tridodecoxybenzene
CID 11308140

Frequently Asked Questions

What is the IUPAC name of 3,4-dibutoxy-2-[2-(3,4-dibutoxythiophen-2-yl)ethenyl]thiophene?
The IUPAC name of 3,4-dibutoxy-2-[2-(3,4-dibutoxythiophen-2-yl)ethenyl]thiophene (CID 71346103) is 3,4-dibutoxy-2-[2-(3,4-dibutoxythiophen-2-yl)ethenyl]thiophene.
What is the SMILES notation for 3,4-dibutoxy-2-[2-(3,4-dibutoxythiophen-2-yl)ethenyl]thiophene?
The canonical SMILES for 3,4-dibutoxy-2-[2-(3,4-dibutoxythiophen-2-yl)ethenyl]thiophene is CCCCOc1csc(C=Cc2scc(OCCCC)c2OCCCC)c1OCCCC.
What is the InChIKey of 3,4-dibutoxy-2-[2-(3,4-dibutoxythiophen-2-yl)ethenyl]thiophene?
The InChIKey is VXIFALGZEMHJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O4S2/c1-5-9-15-27-21-19-31-23(25(21)29-17-11-7-3)13-14-24-26(30-18-12-8-4)22(20-32-24)28-16-10-6-2/h13-14,19-20H,5-12,15-18H2,1-4H3.
What are the key properties of 3,4-dibutoxy-2-[2-(3,4-dibutoxythiophen-2-yl)ethenyl]thiophene?
3,4-dibutoxy-2-[2-(3,4-dibutoxythiophen-2-yl)ethenyl]thiophene has a molecular weight of 480.74 g/mol, XLogP of 8.70, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibutoxy-2-[2-(3,4-dibutoxythiophen-2-yl)ethenyl]thiophene is sourced from PubChem (CID 71346103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).