1-(2-ethoxyethylsulfanyl)-3-(3,7,11,15-tetramethylhexadecoxy)propan-2-ol

C27H56O3S — CID 57211024

IUPAC1-(2-ethoxyethylsulfanyl)-3-(3,7,11,15-tetramethylhexadecoxy)propan-2-ol
SMILESCCOCCSCC(O)COCCC(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C27H56O3S/c1-7-29-19-20-31-22-27(28)21-30-18-17-26(6)16-10-15-25(5)14-9-13-24(4)12-8-11-23(2)3/h23-28H,7-22H2,1-6H3
InChIKeyDDPJXDBFEQOGCV-UHFFFAOYSA-N
MW460.81 g/mol
LogP7.60
Rot. Bonds23

About 1-(2-ethoxyethylsulfanyl)-3-(3,7,11,15-tetramethylhexadecoxy)propan-2-ol

1-(2-ethoxyethylsulfanyl)-3-(3,7,11,15-tetramethylhexadecoxy)propan-2-ol (PubChem CID 57211024) has the molecular formula C27H56O3S and a molecular weight of 460.81 g/mol. Its IUPAC name is 1-(2-ethoxyethylsulfanyl)-3-(3,7,11,15-tetramethylhexadecoxy)propan-2-ol.

Molecular Properties

Compound Name1-(2-ethoxyethylsulfanyl)-3-(3,7,11,15-tetramethylhexadecoxy)propan-2-ol
PubChem CID57211024
Molecular FormulaC27H56O3S
Molecular Weight460.81 g/mol
Exact Mass460.40
IUPAC Name1-(2-ethoxyethylsulfanyl)-3-(3,7,11,15-tetramethylhexadecoxy)propan-2-ol
SMILESCCOCCSCC(O)COCCC(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C27H56O3S/c1-7-29-19-20-31-22-27(28)21-30-18-17-26(6)16-10-15-25(5)14-9-13-24(4)12-8-11-23(2)3/h23-28H,7-22H2,1-6H3
InChIKeyDDPJXDBFEQOGCV-UHFFFAOYSA-N
XLogP7.60
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.81
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-ethoxyethylsulfanyl)-3-(3,7,11,15-tetramethylhexadecoxy)propan-2-ol?
The IUPAC name of 1-(2-ethoxyethylsulfanyl)-3-(3,7,11,15-tetramethylhexadecoxy)propan-2-ol (CID 57211024) is 1-(2-ethoxyethylsulfanyl)-3-(3,7,11,15-tetramethylhexadecoxy)propan-2-ol.
What is the SMILES notation for 1-(2-ethoxyethylsulfanyl)-3-(3,7,11,15-tetramethylhexadecoxy)propan-2-ol?
The canonical SMILES for 1-(2-ethoxyethylsulfanyl)-3-(3,7,11,15-tetramethylhexadecoxy)propan-2-ol is CCOCCSCC(O)COCCC(C)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 1-(2-ethoxyethylsulfanyl)-3-(3,7,11,15-tetramethylhexadecoxy)propan-2-ol?
The InChIKey is DDPJXDBFEQOGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56O3S/c1-7-29-19-20-31-22-27(28)21-30-18-17-26(6)16-10-15-25(5)14-9-13-24(4)12-8-11-23(2)3/h23-28H,7-22H2,1-6H3.
What are the key properties of 1-(2-ethoxyethylsulfanyl)-3-(3,7,11,15-tetramethylhexadecoxy)propan-2-ol?
1-(2-ethoxyethylsulfanyl)-3-(3,7,11,15-tetramethylhexadecoxy)propan-2-ol has a molecular weight of 460.81 g/mol, XLogP of 7.60, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethylsulfanyl)-3-(3,7,11,15-tetramethylhexadecoxy)propan-2-ol is sourced from PubChem (CID 57211024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).