3-hexadec-15-enylthiophene

C20H34S — CID 139794200

IUPAC3-hexadec-15-enylthiophene
SMILESC=CCCCCCCCCCCCCCCc1ccsc1
InChIInChI=1S/C20H34S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-18-21-19-20/h2,17-19H,1,3-16H2
InChIKeyCIUMTWLSKMYCSG-UHFFFAOYSA-N
MW306.56 g/mol
LogP7.55
Rot. Bonds15

About 3-hexadec-15-enylthiophene

3-hexadec-15-enylthiophene (PubChem CID 139794200) has the molecular formula C20H34S and a molecular weight of 306.56 g/mol. Its IUPAC name is 3-hexadec-15-enylthiophene.

Molecular Properties

Compound Name3-hexadec-15-enylthiophene
PubChem CID139794200
Molecular FormulaC20H34S
Molecular Weight306.56 g/mol
Exact Mass306.24
IUPAC Name3-hexadec-15-enylthiophene
SMILESC=CCCCCCCCCCCCCCCc1ccsc1
InChIInChI=1S/C20H34S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-18-21-19-20/h2,17-19H,1,3-16H2
InChIKeyCIUMTWLSKMYCSG-UHFFFAOYSA-N
XLogP7.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.56
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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3-(6-bromohexyl)thiophene
CID 11447992
3-heptylthiophene;3-hexylthiophene
CID 159152668
12-thiophen-3-yldodecan-1-ol
CID 67533520
4-tetradec-13-enylphenol
CID 157380665
hept-6-enylbenzene
CID 15608161
3-heptylthiophene;oxaldehyde
CID 175169306
3-(6,6-dimethylheptyl)thiophene
CID 174801737
3-[(3E,7E,11E,15E)-4,8,12,16-tetramethylicosa-3,7,11,15,19-pentaenyl]thiophene
CID 89431360
1-hex-5-enyl-4-phenylbenzene
CID 59235470

Frequently Asked Questions

What is the IUPAC name of 3-hexadec-15-enylthiophene?
The IUPAC name of 3-hexadec-15-enylthiophene (CID 139794200) is 3-hexadec-15-enylthiophene.
What is the SMILES notation for 3-hexadec-15-enylthiophene?
The canonical SMILES for 3-hexadec-15-enylthiophene is C=CCCCCCCCCCCCCCCc1ccsc1.
What is the InChIKey of 3-hexadec-15-enylthiophene?
The InChIKey is CIUMTWLSKMYCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-18-21-19-20/h2,17-19H,1,3-16H2.
What are the key properties of 3-hexadec-15-enylthiophene?
3-hexadec-15-enylthiophene has a molecular weight of 306.56 g/mol, XLogP of 7.55, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadec-15-enylthiophene is sourced from PubChem (CID 139794200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).