3-tridecoxythiophene-2-carbaldehyde

C18H30O2S — CID 21450439

IUPAC3-tridecoxythiophene-2-carbaldehyde
SMILESCCCCCCCCCCCCCOc1ccsc1C=O
InChIInChI=1S/C18H30O2S/c1-2-3-4-5-6-7-8-9-10-11-12-14-20-17-13-15-21-18(17)16-19/h13,15-16H,2-12,14H2,1H3
InChIKeyBNPRVBQWXSIONZ-UHFFFAOYSA-N
MW310.50 g/mol
LogP6.25
Rot. Bonds14

About 3-tridecoxythiophene-2-carbaldehyde

3-tridecoxythiophene-2-carbaldehyde (PubChem CID 21450439) has the molecular formula C18H30O2S and a molecular weight of 310.50 g/mol. Its IUPAC name is 3-tridecoxythiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-tridecoxythiophene-2-carbaldehyde
PubChem CID21450439
Molecular FormulaC18H30O2S
Molecular Weight310.50 g/mol
Exact Mass310.20
IUPAC Name3-tridecoxythiophene-2-carbaldehyde
SMILESCCCCCCCCCCCCCOc1ccsc1C=O
InChIInChI=1S/C18H30O2S/c1-2-3-4-5-6-7-8-9-10-11-12-14-20-17-13-15-21-18(17)16-19/h13,15-16H,2-12,14H2,1H3
InChIKeyBNPRVBQWXSIONZ-UHFFFAOYSA-N
XLogP6.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.50
LogP ≤ 56.25
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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Frequently Asked Questions

What is the IUPAC name of 3-tridecoxythiophene-2-carbaldehyde?
The IUPAC name of 3-tridecoxythiophene-2-carbaldehyde (CID 21450439) is 3-tridecoxythiophene-2-carbaldehyde.
What is the SMILES notation for 3-tridecoxythiophene-2-carbaldehyde?
The canonical SMILES for 3-tridecoxythiophene-2-carbaldehyde is CCCCCCCCCCCCCOc1ccsc1C=O.
What is the InChIKey of 3-tridecoxythiophene-2-carbaldehyde?
The InChIKey is BNPRVBQWXSIONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2S/c1-2-3-4-5-6-7-8-9-10-11-12-14-20-17-13-15-21-18(17)16-19/h13,15-16H,2-12,14H2,1H3.
What are the key properties of 3-tridecoxythiophene-2-carbaldehyde?
3-tridecoxythiophene-2-carbaldehyde has a molecular weight of 310.50 g/mol, XLogP of 6.25, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tridecoxythiophene-2-carbaldehyde is sourced from PubChem (CID 21450439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).