3-(2-butyloctoxy)thiophene-2-carbaldehyde

C17H28O2S — CID 86706806

IUPAC3-(2-butyloctoxy)thiophene-2-carbaldehyde
SMILESCCCCCCC(CCCC)COc1ccsc1C=O
InChIInChI=1S/C17H28O2S/c1-3-5-7-8-10-15(9-6-4-2)14-19-16-11-12-20-17(16)13-18/h11-13,15H,3-10,14H2,1-2H3
InChIKeyGOEZNHJDYXTCIV-UHFFFAOYSA-N
MW296.48 g/mol
LogP5.72
Rot. Bonds12

About 3-(2-butyloctoxy)thiophene-2-carbaldehyde

3-(2-butyloctoxy)thiophene-2-carbaldehyde (PubChem CID 86706806) has the molecular formula C17H28O2S and a molecular weight of 296.48 g/mol. Its IUPAC name is 3-(2-butyloctoxy)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-(2-butyloctoxy)thiophene-2-carbaldehyde
PubChem CID86706806
Molecular FormulaC17H28O2S
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Name3-(2-butyloctoxy)thiophene-2-carbaldehyde
SMILESCCCCCCC(CCCC)COc1ccsc1C=O
InChIInChI=1S/C17H28O2S/c1-3-5-7-8-10-15(9-6-4-2)14-19-16-11-12-20-17(16)13-18/h11-13,15H,3-10,14H2,1-2H3
InChIKeyGOEZNHJDYXTCIV-UHFFFAOYSA-N
XLogP5.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.48
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-oxopropyl)octoxy]benzaldehyde
CID 57292995
5-[2,5-bis(2-octyldodecoxy)-4-thieno[3,2-b]thiophen-5-ylphenyl]thieno[3,2-b]thiophene
CID 142735268
2-ethenyl-3-hexoxythiophene
CID 175087777
1-[(2R)-2-butyloctoxy]-4-[4-[4-[4-[(2S)-2-butyloctoxy]phenyl]phenyl]phenyl]benzene
CID 97290699
1-(2-hexyldecoxy)-2-propylbenzene
CID 70821516
2-bromo-4-(2-ethylhexoxy)thiophene-3-carbaldehyde
CID 175514195
3-dodecyl-2-[(E)-2-(3-dodecylthiophen-2-yl)ethenyl]thiophene;3-dodecylthiophene-2-carbaldehyde
CID 161286013
2,6-dibromo-1,5-bis(2-hexyldecoxy)naphthalene
CID 133083221
4,8-bis[(2R)-2-ethylhexoxy]thieno[2,3-f][1]benzothiole
CID 86328373
2-(2-butyloctyl)thieno[2,3-d][1,3]dioxole
CID 152521772
4,11-bis[3-(2-decyltetradecoxy)thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene
CID 171424710
1-(3-methoxythiophen-2-yl)decan-1-ol
CID 115782906

Frequently Asked Questions

What is the IUPAC name of 3-(2-butyloctoxy)thiophene-2-carbaldehyde?
The IUPAC name of 3-(2-butyloctoxy)thiophene-2-carbaldehyde (CID 86706806) is 3-(2-butyloctoxy)thiophene-2-carbaldehyde.
What is the SMILES notation for 3-(2-butyloctoxy)thiophene-2-carbaldehyde?
The canonical SMILES for 3-(2-butyloctoxy)thiophene-2-carbaldehyde is CCCCCCC(CCCC)COc1ccsc1C=O.
What is the InChIKey of 3-(2-butyloctoxy)thiophene-2-carbaldehyde?
The InChIKey is GOEZNHJDYXTCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2S/c1-3-5-7-8-10-15(9-6-4-2)14-19-16-11-12-20-17(16)13-18/h11-13,15H,3-10,14H2,1-2H3.
What are the key properties of 3-(2-butyloctoxy)thiophene-2-carbaldehyde?
3-(2-butyloctoxy)thiophene-2-carbaldehyde has a molecular weight of 296.48 g/mol, XLogP of 5.72, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butyloctoxy)thiophene-2-carbaldehyde is sourced from PubChem (CID 86706806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).