4-(2-octyldodecyl)thiophene-3-carbaldehyde

C25H44OS — CID 177465883

IUPAC4-(2-octyldodecyl)thiophene-3-carbaldehyde
SMILESCCCCCCCCCCC(CCCCCCCC)Cc1cscc1C=O
InChIInChI=1S/C25H44OS/c1-3-5-7-9-11-12-14-16-18-23(17-15-13-10-8-6-4-2)19-24-21-27-22-25(24)20-26/h20-23H,3-19H2,1-2H3
InChIKeyPWNIDDZJJVOSRR-UHFFFAOYSA-N
MW392.69 g/mol
LogP9.00
Rot. Bonds19

About 4-(2-octyldodecyl)thiophene-3-carbaldehyde

4-(2-octyldodecyl)thiophene-3-carbaldehyde (PubChem CID 177465883) has the molecular formula C25H44OS and a molecular weight of 392.69 g/mol. Its IUPAC name is 4-(2-octyldodecyl)thiophene-3-carbaldehyde.

Molecular Properties

Compound Name4-(2-octyldodecyl)thiophene-3-carbaldehyde
PubChem CID177465883
Molecular FormulaC25H44OS
Molecular Weight392.69 g/mol
Exact Mass392.31
IUPAC Name4-(2-octyldodecyl)thiophene-3-carbaldehyde
SMILESCCCCCCCCCCC(CCCCCCCC)Cc1cscc1C=O
InChIInChI=1S/C25H44OS/c1-3-5-7-9-11-12-14-16-18-23(17-15-13-10-8-6-4-2)19-24-21-27-22-25(24)20-26/h20-23H,3-19H2,1-2H3
InChIKeyPWNIDDZJJVOSRR-UHFFFAOYSA-N
XLogP9.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.69
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-octyldodecyl)thiophene-3-carbaldehyde?
The IUPAC name of 4-(2-octyldodecyl)thiophene-3-carbaldehyde (CID 177465883) is 4-(2-octyldodecyl)thiophene-3-carbaldehyde.
What is the SMILES notation for 4-(2-octyldodecyl)thiophene-3-carbaldehyde?
The canonical SMILES for 4-(2-octyldodecyl)thiophene-3-carbaldehyde is CCCCCCCCCCC(CCCCCCCC)Cc1cscc1C=O.
What is the InChIKey of 4-(2-octyldodecyl)thiophene-3-carbaldehyde?
The InChIKey is PWNIDDZJJVOSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44OS/c1-3-5-7-9-11-12-14-16-18-23(17-15-13-10-8-6-4-2)19-24-21-27-22-25(24)20-26/h20-23H,3-19H2,1-2H3.
What are the key properties of 4-(2-octyldodecyl)thiophene-3-carbaldehyde?
4-(2-octyldodecyl)thiophene-3-carbaldehyde has a molecular weight of 392.69 g/mol, XLogP of 9.00, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-octyldodecyl)thiophene-3-carbaldehyde is sourced from PubChem (CID 177465883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).