1-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]-3-(3,7,11,15-tetramethylhexadecoxy)propan-2-ol

C32H64O5S — CID 19901099

IUPAC1-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]-3-(3,7,11,15-tetramethylhexadecoxy)propan-2-ol
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(O)CSCCOCCOC1CCCCO1
InChIInChI=1S/C32H64O5S/c1-27(2)11-8-12-28(3)13-9-14-29(4)15-10-16-30(5)18-20-35-25-31(33)26-38-24-23-34-21-22-37-32-17-6-7-19-36-32/h27-33H,6-26H2,1-5H3
InChIKeyFGEPFJKFESVWAH-UHFFFAOYSA-N
MW560.93 g/mol
LogP8.12
Rot. Bonds26

About 1-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]-3-(3,7,11,15-tetramethylhexadecoxy)propan-2-ol

1-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]-3-(3,7,11,15-tetramethylhexadecoxy)propan-2-ol (PubChem CID 19901099) has the molecular formula C32H64O5S and a molecular weight of 560.93 g/mol. Its IUPAC name is 1-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]-3-(3,7,11,15-tetramethylhexadecoxy)propan-2-ol.

Molecular Properties

Compound Name1-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]-3-(3,7,11,15-tetramethylhexadecoxy)propan-2-ol
PubChem CID19901099
Molecular FormulaC32H64O5S
Molecular Weight560.93 g/mol
Exact Mass560.45
IUPAC Name1-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]-3-(3,7,11,15-tetramethylhexadecoxy)propan-2-ol
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(O)CSCCOCCOC1CCCCO1
InChIInChI=1S/C32H64O5S/c1-27(2)11-8-12-28(3)13-9-14-29(4)15-10-16-30(5)18-20-35-25-31(33)26-38-24-23-34-21-22-37-32-17-6-7-19-36-32/h27-33H,6-26H2,1-5H3
InChIKeyFGEPFJKFESVWAH-UHFFFAOYSA-N
XLogP8.12
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.93
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]-3-(3,7,11,15-tetramethylhexadecoxy)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]-3-(3,7,11,15-tetramethylhexadecoxy)propan-2-ol?
The IUPAC name of 1-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]-3-(3,7,11,15-tetramethylhexadecoxy)propan-2-ol (CID 19901099) is 1-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]-3-(3,7,11,15-tetramethylhexadecoxy)propan-2-ol.
What is the SMILES notation for 1-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]-3-(3,7,11,15-tetramethylhexadecoxy)propan-2-ol?
The canonical SMILES for 1-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]-3-(3,7,11,15-tetramethylhexadecoxy)propan-2-ol is CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(O)CSCCOCCOC1CCCCO1.
What is the InChIKey of 1-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]-3-(3,7,11,15-tetramethylhexadecoxy)propan-2-ol?
The InChIKey is FGEPFJKFESVWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64O5S/c1-27(2)11-8-12-28(3)13-9-14-29(4)15-10-16-30(5)18-20-35-25-31(33)26-38-24-23-34-21-22-37-32-17-6-7-19-36-32/h27-33H,6-26H2,1-5H3.
What are the key properties of 1-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]-3-(3,7,11,15-tetramethylhexadecoxy)propan-2-ol?
1-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]-3-(3,7,11,15-tetramethylhexadecoxy)propan-2-ol has a molecular weight of 560.93 g/mol, XLogP of 8.12, 26 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]-3-(3,7,11,15-tetramethylhexadecoxy)propan-2-ol is sourced from PubChem (CID 19901099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).