3-(2-hexyldecoxy)thiophene-2-carbaldehyde

C21H36O2S — CID 171118134

IUPAC3-(2-hexyldecoxy)thiophene-2-carbaldehyde
SMILESCCCCCCCCC(CCCCCC)COc1ccsc1C=O
InChIInChI=1S/C21H36O2S/c1-3-5-7-9-10-12-14-19(13-11-8-6-4-2)18-23-20-15-16-24-21(20)17-22/h15-17,19H,3-14,18H2,1-2H3
InChIKeyPGIGZUMTFBAOEN-UHFFFAOYSA-N
MW352.58 g/mol
LogP7.28
Rot. Bonds16

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

3-(2-hexyldecoxy)thiophene-2-carbaldehyde (PubChem CID 171118134) has the molecular formula C21H36O2S and a molecular weight of 352.58 g/mol. Its IUPAC name is 3-(2-hexyldecoxy)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-(2-hexyldecoxy)thiophene-2-carbaldehyde
PubChem CID171118134
Molecular FormulaC21H36O2S
Molecular Weight352.58 g/mol
Exact Mass352.24
IUPAC Name3-(2-hexyldecoxy)thiophene-2-carbaldehyde
SMILESCCCCCCCCC(CCCCCC)COc1ccsc1C=O
InChIInChI=1S/C21H36O2S/c1-3-5-7-9-10-12-14-19(13-11-8-6-4-2)18-23-20-15-16-24-21(20)17-22/h15-17,19H,3-14,18H2,1-2H3
InChIKeyPGIGZUMTFBAOEN-UHFFFAOYSA-N
XLogP7.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.58
LogP ≤ 57.28
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'}

Analyze 3-(2-hexyldecoxy)thiophene-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-hexyldecoxy)thiophene-2-carbaldehyde?
The IUPAC name of 3-(2-hexyldecoxy)thiophene-2-carbaldehyde (CID 171118134) is 3-(2-hexyldecoxy)thiophene-2-carbaldehyde.
What is the SMILES notation for 3-(2-hexyldecoxy)thiophene-2-carbaldehyde?
The canonical SMILES for 3-(2-hexyldecoxy)thiophene-2-carbaldehyde is CCCCCCCCC(CCCCCC)COc1ccsc1C=O.
What is the InChIKey of 3-(2-hexyldecoxy)thiophene-2-carbaldehyde?
The InChIKey is PGIGZUMTFBAOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2S/c1-3-5-7-9-10-12-14-19(13-11-8-6-4-2)18-23-20-15-16-24-21(20)17-22/h15-17,19H,3-14,18H2,1-2H3.
What are the key properties of 3-(2-hexyldecoxy)thiophene-2-carbaldehyde?
3-(2-hexyldecoxy)thiophene-2-carbaldehyde has a molecular weight of 352.58 g/mol, XLogP of 7.28, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hexyldecoxy)thiophene-2-carbaldehyde is sourced from PubChem (CID 171118134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).