6-[3-(4-pent-1-enyldodecylsulfonyl)propyl]tetradec-4-ene

C34H66O2S — CID 172814710

IUPAC6-[3-(4-pent-1-enyldodecylsulfonyl)propyl]tetradec-4-ene
SMILESCCCC=CC(CCCCCCCC)CCCS(=O)(=O)CCCC(C=CCCC)CCCCCCCC
InChIInChI=1S/C34H66O2S/c1-5-9-13-15-17-21-27-33(25-19-11-7-3)29-23-31-37(35,36)32-24-30-34(26-20-12-8-4)28-22-18-16-14-10-6-2/h19-20,25-26,33-34H,5-18,21-24,27-32H2,1-4H3
InChIKeySQSLCVQMSFOZQG-UHFFFAOYSA-N
MW538.97 g/mol
LogP11.41
Rot. Bonds28

About 6-[3-(4-pent-1-enyldodecylsulfonyl)propyl]tetradec-4-ene

6-[3-(4-pent-1-enyldodecylsulfonyl)propyl]tetradec-4-ene (PubChem CID 172814710) has the molecular formula C34H66O2S and a molecular weight of 538.97 g/mol. Its IUPAC name is 6-[3-(4-pent-1-enyldodecylsulfonyl)propyl]tetradec-4-ene.

Molecular Properties

Compound Name6-[3-(4-pent-1-enyldodecylsulfonyl)propyl]tetradec-4-ene
PubChem CID172814710
Molecular FormulaC34H66O2S
Molecular Weight538.97 g/mol
Exact Mass538.48
IUPAC Name6-[3-(4-pent-1-enyldodecylsulfonyl)propyl]tetradec-4-ene
SMILESCCCC=CC(CCCCCCCC)CCCS(=O)(=O)CCCC(C=CCCC)CCCCCCCC
InChIInChI=1S/C34H66O2S/c1-5-9-13-15-17-21-27-33(25-19-11-7-3)29-23-31-37(35,36)32-24-30-34(26-20-12-8-4)28-22-18-16-14-10-6-2/h19-20,25-26,33-34H,5-18,21-24,27-32H2,1-4H3
InChIKeySQSLCVQMSFOZQG-UHFFFAOYSA-N
XLogP11.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.97
LogP ≤ 511.41
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'}

Analyze 6-[3-(4-pent-1-enyldodecylsulfonyl)propyl]tetradec-4-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 6-[3-(4-pent-1-enyldodecylsulfonyl)propyl]tetradec-4-ene?
The IUPAC name of 6-[3-(4-pent-1-enyldodecylsulfonyl)propyl]tetradec-4-ene (CID 172814710) is 6-[3-(4-pent-1-enyldodecylsulfonyl)propyl]tetradec-4-ene.
What is the SMILES notation for 6-[3-(4-pent-1-enyldodecylsulfonyl)propyl]tetradec-4-ene?
The canonical SMILES for 6-[3-(4-pent-1-enyldodecylsulfonyl)propyl]tetradec-4-ene is CCCC=CC(CCCCCCCC)CCCS(=O)(=O)CCCC(C=CCCC)CCCCCCCC.
What is the InChIKey of 6-[3-(4-pent-1-enyldodecylsulfonyl)propyl]tetradec-4-ene?
The InChIKey is SQSLCVQMSFOZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66O2S/c1-5-9-13-15-17-21-27-33(25-19-11-7-3)29-23-31-37(35,36)32-24-30-34(26-20-12-8-4)28-22-18-16-14-10-6-2/h19-20,25-26,33-34H,5-18,21-24,27-32H2,1-4H3.
What are the key properties of 6-[3-(4-pent-1-enyldodecylsulfonyl)propyl]tetradec-4-ene?
6-[3-(4-pent-1-enyldodecylsulfonyl)propyl]tetradec-4-ene has a molecular weight of 538.97 g/mol, XLogP of 11.41, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-pent-1-enyldodecylsulfonyl)propyl]tetradec-4-ene is sourced from PubChem (CID 172814710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).