7-[4-(5-hex-1-enyloctadecylsulfonyl)butyl]icos-5-ene

C48H94O2S — CID 172804542

IUPAC7-[4-(5-hex-1-enyloctadecylsulfonyl)butyl]icos-5-ene
SMILESCCCCC=CC(CCCCCCCCCCCCC)CCCCS(=O)(=O)CCCCC(C=CCCCC)CCCCCCCCCCCCC
InChIInChI=1S/C48H94O2S/c1-5-9-13-17-19-21-23-25-27-29-33-41-47(39-31-15-11-7-3)43-35-37-45-51(49,50)46-38-36-44-48(40-32-16-12-8-4)42-34-30-28-26-24-22-20-18-14-10-6-2/h31-32,39-40,47-48H,5-30,33-38,41-46H2,1-4H3
InChIKeyRIBYKSCZVOFFOZ-UHFFFAOYSA-N
MW735.34 g/mol
LogP16.87
Rot. Bonds42

About 7-[4-(5-hex-1-enyloctadecylsulfonyl)butyl]icos-5-ene

7-[4-(5-hex-1-enyloctadecylsulfonyl)butyl]icos-5-ene (PubChem CID 172804542) has the molecular formula C48H94O2S and a molecular weight of 735.34 g/mol. Its IUPAC name is 7-[4-(5-hex-1-enyloctadecylsulfonyl)butyl]icos-5-ene.

Molecular Properties

Compound Name7-[4-(5-hex-1-enyloctadecylsulfonyl)butyl]icos-5-ene
PubChem CID172804542
Molecular FormulaC48H94O2S
Molecular Weight735.34 g/mol
Exact Mass734.70
IUPAC Name7-[4-(5-hex-1-enyloctadecylsulfonyl)butyl]icos-5-ene
SMILESCCCCC=CC(CCCCCCCCCCCCC)CCCCS(=O)(=O)CCCCC(C=CCCCC)CCCCCCCCCCCCC
InChIInChI=1S/C48H94O2S/c1-5-9-13-17-19-21-23-25-27-29-33-41-47(39-31-15-11-7-3)43-35-37-45-51(49,50)46-38-36-44-48(40-32-16-12-8-4)42-34-30-28-26-24-22-20-18-14-10-6-2/h31-32,39-40,47-48H,5-30,33-38,41-46H2,1-4H3
InChIKeyRIBYKSCZVOFFOZ-UHFFFAOYSA-N
XLogP16.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds42
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.34
LogP ≤ 516.87
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

3-[Methylsulfanyl(methylsulfonyl)methyl]tridec-1-ene
CID 12739556
2,2,5,5-Tetrapentyl-2,5-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 71344546
2,2,5,5-Tetrabutylthiophene 1,1-dioxide
CID 85652523
trans-2-Vinyl-5-propenyl 3-methylsulfolane
CID 129811261
3-[Methylsulfinyl(methylsulfonyl)methyl]tridec-1-ene
CID 134878387
(3Z)-11lambda6-thiabicyclo[4.4.3]tridec-3-ene 11,11-dioxide
CID 102019392
1-Ethylsulfonyl-3,7,11,15-tetramethylhexadec-2-ene
CID 54017373
1-Ethylsulfonyloctadec-9-ene
CID 54505212
1-Ethylsulfinyl-3,7,11,15-tetramethylhexadec-2-ene
CID 57013110
8-(3,7-Dimethyloct-6-enylsulfonyl)-2,6-dimethyloct-2-ene
CID 86234102
(Z)-2-hexadecylnonadec-10-ene-1-sulfonic acid
CID 87620511
(Z)-1-ethylsulfonyloctadec-9-ene
CID 88386943

Frequently Asked Questions

What is the IUPAC name of 7-[4-(5-hex-1-enyloctadecylsulfonyl)butyl]icos-5-ene?
The IUPAC name of 7-[4-(5-hex-1-enyloctadecylsulfonyl)butyl]icos-5-ene (CID 172804542) is 7-[4-(5-hex-1-enyloctadecylsulfonyl)butyl]icos-5-ene.
What is the SMILES notation for 7-[4-(5-hex-1-enyloctadecylsulfonyl)butyl]icos-5-ene?
The canonical SMILES for 7-[4-(5-hex-1-enyloctadecylsulfonyl)butyl]icos-5-ene is CCCCC=CC(CCCCCCCCCCCCC)CCCCS(=O)(=O)CCCCC(C=CCCCC)CCCCCCCCCCCCC.
What is the InChIKey of 7-[4-(5-hex-1-enyloctadecylsulfonyl)butyl]icos-5-ene?
The InChIKey is RIBYKSCZVOFFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H94O2S/c1-5-9-13-17-19-21-23-25-27-29-33-41-47(39-31-15-11-7-3)43-35-37-45-51(49,50)46-38-36-44-48(40-32-16-12-8-4)42-34-30-28-26-24-22-20-18-14-10-6-2/h31-32,39-40,47-48H,5-30,33-38,41-46H2,1-4H3.
What are the key properties of 7-[4-(5-hex-1-enyloctadecylsulfonyl)butyl]icos-5-ene?
7-[4-(5-hex-1-enyloctadecylsulfonyl)butyl]icos-5-ene has a molecular weight of 735.34 g/mol, XLogP of 16.87, 42 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(5-hex-1-enyloctadecylsulfonyl)butyl]icos-5-ene is sourced from PubChem (CID 172804542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).