1-(2-hexadec-9-enoxypropylsulfanyl)hexadecane

C35H70OS — CID 91151310

IUPAC1-(2-hexadec-9-enoxypropylsulfanyl)hexadecane
SMILESCCCCCCC=CCCCCCCCCOC(C)CSCCCCCCCCCCCCCCCC
InChIInChI=1S/C35H70OS/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-35(3)34-37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h14,16,35H,4-13,15,17-34H2,1-3H3
InChIKeyHLQYRCFXIOCETE-UHFFFAOYSA-N
MW539.01 g/mol
LogP12.86
Rot. Bonds32

About 1-(2-hexadec-9-enoxypropylsulfanyl)hexadecane

1-(2-hexadec-9-enoxypropylsulfanyl)hexadecane (PubChem CID 91151310) has the molecular formula C35H70OS and a molecular weight of 539.01 g/mol. Its IUPAC name is 1-(2-hexadec-9-enoxypropylsulfanyl)hexadecane.

Molecular Properties

Compound Name1-(2-hexadec-9-enoxypropylsulfanyl)hexadecane
PubChem CID91151310
Molecular FormulaC35H70OS
Molecular Weight539.01 g/mol
Exact Mass538.51
IUPAC Name1-(2-hexadec-9-enoxypropylsulfanyl)hexadecane
SMILESCCCCCCC=CCCCCCCCCOC(C)CSCCCCCCCCCCCCCCCC
InChIInChI=1S/C35H70OS/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-35(3)34-37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h14,16,35H,4-13,15,17-34H2,1-3H3
InChIKeyHLQYRCFXIOCETE-UHFFFAOYSA-N
XLogP12.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.01
LogP ≤ 512.86
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-hexadec-9-enoxypropylsulfanyl)hexadecane?
The IUPAC name of 1-(2-hexadec-9-enoxypropylsulfanyl)hexadecane (CID 91151310) is 1-(2-hexadec-9-enoxypropylsulfanyl)hexadecane.
What is the SMILES notation for 1-(2-hexadec-9-enoxypropylsulfanyl)hexadecane?
The canonical SMILES for 1-(2-hexadec-9-enoxypropylsulfanyl)hexadecane is CCCCCCC=CCCCCCCCCOC(C)CSCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-(2-hexadec-9-enoxypropylsulfanyl)hexadecane?
The InChIKey is HLQYRCFXIOCETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H70OS/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-35(3)34-37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h14,16,35H,4-13,15,17-34H2,1-3H3.
What are the key properties of 1-(2-hexadec-9-enoxypropylsulfanyl)hexadecane?
1-(2-hexadec-9-enoxypropylsulfanyl)hexadecane has a molecular weight of 539.01 g/mol, XLogP of 12.86, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hexadec-9-enoxypropylsulfanyl)hexadecane is sourced from PubChem (CID 91151310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).