5-undec-1-ynylthiophene-2-carbaldehyde

C16H22OS — CID 18373132

IUPAC5-undec-1-ynylthiophene-2-carbaldehyde
SMILESCCCCCCCCCC#Cc1ccc(C=O)s1
InChIInChI=1S/C16H22OS/c1-2-3-4-5-6-7-8-9-10-11-15-12-13-16(14-17)18-15/h12-14H,2-9H2,1H3
InChIKeyOAZDABDYITULKU-UHFFFAOYSA-N
MW262.42 g/mol
LogP5.05
Rot. Bonds8

About 5-undec-1-ynylthiophene-2-carbaldehyde

5-undec-1-ynylthiophene-2-carbaldehyde (PubChem CID 18373132) has the molecular formula C16H22OS and a molecular weight of 262.42 g/mol. Its IUPAC name is 5-undec-1-ynylthiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-undec-1-ynylthiophene-2-carbaldehyde
PubChem CID18373132
Molecular FormulaC16H22OS
Molecular Weight262.42 g/mol
Exact Mass262.14
IUPAC Name5-undec-1-ynylthiophene-2-carbaldehyde
SMILESCCCCCCCCCC#Cc1ccc(C=O)s1
InChIInChI=1S/C16H22OS/c1-2-3-4-5-6-7-8-9-10-11-15-12-13-16(14-17)18-15/h12-14H,2-9H2,1H3
InChIKeyOAZDABDYITULKU-UHFFFAOYSA-N
XLogP5.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.42
LogP ≤ 55.05
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-undec-1-ynylthiophene-2-carbaldehyde?
The IUPAC name of 5-undec-1-ynylthiophene-2-carbaldehyde (CID 18373132) is 5-undec-1-ynylthiophene-2-carbaldehyde.
What is the SMILES notation for 5-undec-1-ynylthiophene-2-carbaldehyde?
The canonical SMILES for 5-undec-1-ynylthiophene-2-carbaldehyde is CCCCCCCCCC#Cc1ccc(C=O)s1.
What is the InChIKey of 5-undec-1-ynylthiophene-2-carbaldehyde?
The InChIKey is OAZDABDYITULKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22OS/c1-2-3-4-5-6-7-8-9-10-11-15-12-13-16(14-17)18-15/h12-14H,2-9H2,1H3.
What are the key properties of 5-undec-1-ynylthiophene-2-carbaldehyde?
5-undec-1-ynylthiophene-2-carbaldehyde has a molecular weight of 262.42 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-undec-1-ynylthiophene-2-carbaldehyde is sourced from PubChem (CID 18373132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).