2,3-bis(octadeca-9,12-dienoxy)propylsulfanylmethylbenzene

C46H78O2S — CID 123936559

IUPAC2,3-bis(octadeca-9,12-dienoxy)propylsulfanylmethylbenzene
SMILESCCCCCC=CCC=CCCCCCCCCOCC(CSCc1ccccc1)OCCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C46H78O2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-47-42-46(44-49-43-45-38-34-33-35-39-45)48-41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,33-35,38-39,46H,3-10,15-16,21-32,36-37,40-44H2,1-2H3
InChIKeyWKRHKGZAXCXEQN-UHFFFAOYSA-N
MW695.20 g/mol
LogP14.95
Rot. Bonds37

About 2,3-bis(octadeca-9,12-dienoxy)propylsulfanylmethylbenzene

2,3-bis(octadeca-9,12-dienoxy)propylsulfanylmethylbenzene (PubChem CID 123936559) has the molecular formula C46H78O2S and a molecular weight of 695.20 g/mol. Its IUPAC name is 2,3-bis(octadeca-9,12-dienoxy)propylsulfanylmethylbenzene.

Molecular Properties

Compound Name2,3-bis(octadeca-9,12-dienoxy)propylsulfanylmethylbenzene
PubChem CID123936559
Molecular FormulaC46H78O2S
Molecular Weight695.20 g/mol
Exact Mass694.57
IUPAC Name2,3-bis(octadeca-9,12-dienoxy)propylsulfanylmethylbenzene
SMILESCCCCCC=CCC=CCCCCCCCCOCC(CSCc1ccccc1)OCCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C46H78O2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-47-42-46(44-49-43-45-38-34-33-35-39-45)48-41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,33-35,38-39,46H,3-10,15-16,21-32,36-37,40-44H2,1-2H3
InChIKeyWKRHKGZAXCXEQN-UHFFFAOYSA-N
XLogP14.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.20
LogP ≤ 514.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[3,4-bis[(Z)-octadec-9-enoxy]butoxy-diphenylmethyl]benzene
CID 100961937
1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 68663211
1-[2,3-bis(octadeca-9,12-dienoxy)propyl]-4-phenylpiperazine
CID 68662455
[(E)-hexacos-15-enoxy]methylbenzene
CID 58900689
[(Z)-pentadec-6-enoxy]methylbenzene
CID 10591538
N,N-dimethyl-2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine
CID 71611856
N,N-dimethyl-2-[(3-nonadeca-9,13-dienoxy-2-octadeca-9,12-dienoxypropyl)disulfanyl]ethanamine
CID 123704923
3-heptadeca-9,12-dienoxy-2-hexoxy-N,N-dimethylpropan-1-amine
CID 123603884
2-[[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyldisulfanyl]methyl]guanidine
CID 71491442
2-dodecoxy-3-[(E)-octadec-9-enoxy]propan-1-amine
CID 10142240
undec-4-enoxymethylbenzene
CID 158781580
2-dodecoxy-3-octadec-9-enoxypropan-1-amine
CID 73078793

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(octadeca-9,12-dienoxy)propylsulfanylmethylbenzene?
The IUPAC name of 2,3-bis(octadeca-9,12-dienoxy)propylsulfanylmethylbenzene (CID 123936559) is 2,3-bis(octadeca-9,12-dienoxy)propylsulfanylmethylbenzene.
What is the SMILES notation for 2,3-bis(octadeca-9,12-dienoxy)propylsulfanylmethylbenzene?
The canonical SMILES for 2,3-bis(octadeca-9,12-dienoxy)propylsulfanylmethylbenzene is CCCCCC=CCC=CCCCCCCCCOCC(CSCc1ccccc1)OCCCCCCCCC=CCC=CCCCCC.
What is the InChIKey of 2,3-bis(octadeca-9,12-dienoxy)propylsulfanylmethylbenzene?
The InChIKey is WKRHKGZAXCXEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H78O2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-47-42-46(44-49-43-45-38-34-33-35-39-45)48-41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,33-35,38-39,46H,3-10,15-16,21-32,36-37,40-44H2,1-2H3.
What are the key properties of 2,3-bis(octadeca-9,12-dienoxy)propylsulfanylmethylbenzene?
2,3-bis(octadeca-9,12-dienoxy)propylsulfanylmethylbenzene has a molecular weight of 695.20 g/mol, XLogP of 14.95, 37 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(octadeca-9,12-dienoxy)propylsulfanylmethylbenzene is sourced from PubChem (CID 123936559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).