1-octadecoxy-4-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]butan-2-ol

C31H62O5S — CID 19901045

IUPAC1-octadecoxy-4-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]butan-2-ol
SMILESCCCCCCCCCCCCCCCCCCOCC(O)CCSCCOCCOC1CCCCO1
InChIInChI=1S/C31H62O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-34-29-30(32)21-27-37-28-26-33-24-25-36-31-20-17-19-23-35-31/h30-32H,2-29H2,1H3
InChIKeyDNGBFJVGQNHGOA-UHFFFAOYSA-N
MW546.90 g/mol
LogP8.31
Rot. Bonds29

About 1-octadecoxy-4-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]butan-2-ol

1-octadecoxy-4-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]butan-2-ol (PubChem CID 19901045) has the molecular formula C31H62O5S and a molecular weight of 546.90 g/mol. Its IUPAC name is 1-octadecoxy-4-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]butan-2-ol.

Molecular Properties

Compound Name1-octadecoxy-4-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]butan-2-ol
PubChem CID19901045
Molecular FormulaC31H62O5S
Molecular Weight546.90 g/mol
Exact Mass546.43
IUPAC Name1-octadecoxy-4-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]butan-2-ol
SMILESCCCCCCCCCCCCCCCCCCOCC(O)CCSCCOCCOC1CCCCO1
InChIInChI=1S/C31H62O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-34-29-30(32)21-27-37-28-26-33-24-25-36-31-20-17-19-23-35-31/h30-32H,2-29H2,1H3
InChIKeyDNGBFJVGQNHGOA-UHFFFAOYSA-N
XLogP8.31
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.90
LogP ≤ 58.31
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-4-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]butan-2-ol?
The IUPAC name of 1-octadecoxy-4-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]butan-2-ol (CID 19901045) is 1-octadecoxy-4-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]butan-2-ol.
What is the SMILES notation for 1-octadecoxy-4-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]butan-2-ol?
The canonical SMILES for 1-octadecoxy-4-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]butan-2-ol is CCCCCCCCCCCCCCCCCCOCC(O)CCSCCOCCOC1CCCCO1.
What is the InChIKey of 1-octadecoxy-4-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]butan-2-ol?
The InChIKey is DNGBFJVGQNHGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-34-29-30(32)21-27-37-28-26-33-24-25-36-31-20-17-19-23-35-31/h30-32H,2-29H2,1H3.
What are the key properties of 1-octadecoxy-4-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]butan-2-ol?
1-octadecoxy-4-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]butan-2-ol has a molecular weight of 546.90 g/mol, XLogP of 8.31, 29 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecoxy-4-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]butan-2-ol is sourced from PubChem (CID 19901045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).