1-thiophen-2-yloctadec-9-en-1-one

C22H36OS — CID 66809162

IUPAC1-thiophen-2-yloctadec-9-en-1-one
SMILESCCCCCCCCC=CCCCCCCCC(=O)c1cccs1
InChIInChI=1S/C22H36OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)22-19-17-20-24-22/h9-10,17,19-20H,2-8,11-16,18H2,1H3
InChIKeyWGEBARXVOWFPFQ-UHFFFAOYSA-N
MW348.60 g/mol
LogP7.97
Rot. Bonds16

About 1-thiophen-2-yloctadec-9-en-1-one

1-thiophen-2-yloctadec-9-en-1-one (PubChem CID 66809162) has the molecular formula C22H36OS and a molecular weight of 348.60 g/mol. Its IUPAC name is 1-thiophen-2-yloctadec-9-en-1-one.

Molecular Properties

Compound Name1-thiophen-2-yloctadec-9-en-1-one
PubChem CID66809162
Molecular FormulaC22H36OS
Molecular Weight348.60 g/mol
Exact Mass348.25
IUPAC Name1-thiophen-2-yloctadec-9-en-1-one
SMILESCCCCCCCCC=CCCCCCCCC(=O)c1cccs1
InChIInChI=1S/C22H36OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)22-19-17-20-24-22/h9-10,17,19-20H,2-8,11-16,18H2,1H3
InChIKeyWGEBARXVOWFPFQ-UHFFFAOYSA-N
XLogP7.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

4-pentylsulfanyl-1-thiophen-2-ylbutan-1-one
CID 107752475
5-hydroxy-1-thiophen-2-ylpentan-1-one
CID 102168662
(Z)-1-(2,6-dihydroxyphenyl)octadec-8-en-1-one
CID 10948772
N-(1-thiophen-2-ylethylideneamino)octanamide
CID 2841814
N-(1-thiophen-2-ylethylideneamino)dodecanamide
CID 4295829
4-(2-propoxyethoxy)-1-thiophen-2-ylbutan-1-one
CID 63686952
(Z)-1-(2-hydroxyphenyl)octadec-9-en-1-one
CID 174651259
N-butyl-N-methyl-5-oxo-5-thiophen-2-ylpentanamide
CID 110298043
(Z)-1-(4-hydroxyphenyl)octadec-9-en-1-one
CID 14228728
4-amino-1-thiophen-2-ylbutan-1-one
CID 55267003
4-(4-propoxyphenoxy)-1-thiophen-2-ylbutan-1-one
CID 43793680
2-methyl-1-thiophen-2-yldecane-1,3-dione
CID 61333341

Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-yloctadec-9-en-1-one?
The IUPAC name of 1-thiophen-2-yloctadec-9-en-1-one (CID 66809162) is 1-thiophen-2-yloctadec-9-en-1-one.
What is the SMILES notation for 1-thiophen-2-yloctadec-9-en-1-one?
The canonical SMILES for 1-thiophen-2-yloctadec-9-en-1-one is CCCCCCCCC=CCCCCCCCC(=O)c1cccs1.
What is the InChIKey of 1-thiophen-2-yloctadec-9-en-1-one?
The InChIKey is WGEBARXVOWFPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)22-19-17-20-24-22/h9-10,17,19-20H,2-8,11-16,18H2,1H3.
What are the key properties of 1-thiophen-2-yloctadec-9-en-1-one?
1-thiophen-2-yloctadec-9-en-1-one has a molecular weight of 348.60 g/mol, XLogP of 7.97, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-yloctadec-9-en-1-one is sourced from PubChem (CID 66809162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).