(E)-1,2-bis(heptylsulfanyl)-16-methoxyhexadec-4-ene

C31H62OS2 — CID 174247164

IUPAC(E)-1,2-bis(heptylsulfanyl)-16-methoxyhexadec-4-ene
SMILESCCCCCCCSCC(C/C=C/CCCCCCCCCCCOC)SCCCCCCC
InChIInChI=1S/C31H62OS2/c1-4-6-8-20-24-28-33-30-31(34-29-25-21-9-7-5-2)26-22-18-16-14-12-10-11-13-15-17-19-23-27-32-3/h18,22,31H,4-17,19-21,23-30H2,1-3H3/b22-18+
InChIKeyWFKVEOMTAYRNPB-RELWKKBWSA-N
MW514.97 g/mol
LogP11.26
Rot. Bonds29

About (E)-1,2-bis(heptylsulfanyl)-16-methoxyhexadec-4-ene

(E)-1,2-bis(heptylsulfanyl)-16-methoxyhexadec-4-ene (PubChem CID 174247164) has the molecular formula C31H62OS2 and a molecular weight of 514.97 g/mol. Its IUPAC name is (E)-1,2-bis(heptylsulfanyl)-16-methoxyhexadec-4-ene.

Molecular Properties

Compound Name(E)-1,2-bis(heptylsulfanyl)-16-methoxyhexadec-4-ene
PubChem CID174247164
Molecular FormulaC31H62OS2
Molecular Weight514.97 g/mol
Exact Mass514.42
IUPAC Name(E)-1,2-bis(heptylsulfanyl)-16-methoxyhexadec-4-ene
SMILESCCCCCCCSCC(C/C=C/CCCCCCCCCCCOC)SCCCCCCC
InChIInChI=1S/C31H62OS2/c1-4-6-8-20-24-28-33-30-31(34-29-25-21-9-7-5-2)26-22-18-16-14-12-10-11-13-15-17-19-23-27-32-3/h18,22,31H,4-17,19-21,23-30H2,1-3H3/b22-18+
InChIKeyWFKVEOMTAYRNPB-RELWKKBWSA-N
XLogP11.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.97
LogP ≤ 511.26
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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Frequently Asked Questions

What is the IUPAC name of (E)-1,2-bis(heptylsulfanyl)-16-methoxyhexadec-4-ene?
The IUPAC name of (E)-1,2-bis(heptylsulfanyl)-16-methoxyhexadec-4-ene (CID 174247164) is (E)-1,2-bis(heptylsulfanyl)-16-methoxyhexadec-4-ene.
What is the SMILES notation for (E)-1,2-bis(heptylsulfanyl)-16-methoxyhexadec-4-ene?
The canonical SMILES for (E)-1,2-bis(heptylsulfanyl)-16-methoxyhexadec-4-ene is CCCCCCCSCC(C/C=C/CCCCCCCCCCCOC)SCCCCCCC.
What is the InChIKey of (E)-1,2-bis(heptylsulfanyl)-16-methoxyhexadec-4-ene?
The InChIKey is WFKVEOMTAYRNPB-RELWKKBWSA-N. The full InChI is InChI=1S/C31H62OS2/c1-4-6-8-20-24-28-33-30-31(34-29-25-21-9-7-5-2)26-22-18-16-14-12-10-11-13-15-17-19-23-27-32-3/h18,22,31H,4-17,19-21,23-30H2,1-3H3/b22-18+.
What are the key properties of (E)-1,2-bis(heptylsulfanyl)-16-methoxyhexadec-4-ene?
(E)-1,2-bis(heptylsulfanyl)-16-methoxyhexadec-4-ene has a molecular weight of 514.97 g/mol, XLogP of 11.26, 29 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,2-bis(heptylsulfanyl)-16-methoxyhexadec-4-ene is sourced from PubChem (CID 174247164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).