1-octadecoxy-3-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]propan-2-ol

C30H60O5S — CID 19901071

IUPAC1-octadecoxy-3-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]propan-2-ol
SMILESCCCCCCCCCCCCCCCCCCOCC(O)CSCCOCCOC1CCCCO1
InChIInChI=1S/C30H60O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-33-27-29(31)28-36-26-25-32-23-24-35-30-20-17-19-22-34-30/h29-31H,2-28H2,1H3
InChIKeyCLQHXIGQSQJEHS-UHFFFAOYSA-N
MW532.87 g/mol
LogP7.92
Rot. Bonds28

About 1-octadecoxy-3-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]propan-2-ol

1-octadecoxy-3-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]propan-2-ol (PubChem CID 19901071) has the molecular formula C30H60O5S and a molecular weight of 532.87 g/mol. Its IUPAC name is 1-octadecoxy-3-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-octadecoxy-3-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]propan-2-ol
PubChem CID19901071
Molecular FormulaC30H60O5S
Molecular Weight532.87 g/mol
Exact Mass532.42
IUPAC Name1-octadecoxy-3-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]propan-2-ol
SMILESCCCCCCCCCCCCCCCCCCOCC(O)CSCCOCCOC1CCCCO1
InChIInChI=1S/C30H60O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-33-27-29(31)28-36-26-25-32-23-24-35-30-20-17-19-22-34-30/h29-31H,2-28H2,1H3
InChIKeyCLQHXIGQSQJEHS-UHFFFAOYSA-N
XLogP7.92
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.87
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-octadecoxy-3-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]propan-2-ol?
The IUPAC name of 1-octadecoxy-3-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]propan-2-ol (CID 19901071) is 1-octadecoxy-3-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]propan-2-ol.
What is the SMILES notation for 1-octadecoxy-3-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]propan-2-ol?
The canonical SMILES for 1-octadecoxy-3-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]propan-2-ol is CCCCCCCCCCCCCCCCCCOCC(O)CSCCOCCOC1CCCCO1.
What is the InChIKey of 1-octadecoxy-3-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]propan-2-ol?
The InChIKey is CLQHXIGQSQJEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-33-27-29(31)28-36-26-25-32-23-24-35-30-20-17-19-22-34-30/h29-31H,2-28H2,1H3.
What are the key properties of 1-octadecoxy-3-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]propan-2-ol?
1-octadecoxy-3-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]propan-2-ol has a molecular weight of 532.87 g/mol, XLogP of 7.92, 28 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecoxy-3-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]propan-2-ol is sourced from PubChem (CID 19901071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).