4-hydroxy-N-(3,5,7,7,8,8,9,9-octamethyl-5-sulfanyldecyl)butanamide

C22H45NO2S — CID 142253261

IUPAC4-hydroxy-N-(3,5,7,7,8,8,9,9-octamethyl-5-sulfanyldecyl)butanamide
SMILESCC(CCNC(=O)CCCO)CC(C)(S)CC(C)(C)C(C)(C)C(C)(C)C
InChIInChI=1S/C22H45NO2S/c1-17(12-13-23-18(25)11-10-14-24)15-22(9,26)16-20(5,6)21(7,8)19(2,3)4/h17,24,26H,10-16H2,1-9H3,(H,23,25)
InChIKeyTZKJUPXPYIUPLR-UHFFFAOYSA-N
MW387.67 g/mol
LogP5.47
Rot. Bonds11

About 4-hydroxy-N-(3,5,7,7,8,8,9,9-octamethyl-5-sulfanyldecyl)butanamide

4-hydroxy-N-(3,5,7,7,8,8,9,9-octamethyl-5-sulfanyldecyl)butanamide (PubChem CID 142253261) has the molecular formula C22H45NO2S and a molecular weight of 387.67 g/mol. Its IUPAC name is 4-hydroxy-N-(3,5,7,7,8,8,9,9-octamethyl-5-sulfanyldecyl)butanamide.

Molecular Properties

Compound Name4-hydroxy-N-(3,5,7,7,8,8,9,9-octamethyl-5-sulfanyldecyl)butanamide
PubChem CID142253261
Molecular FormulaC22H45NO2S
Molecular Weight387.67 g/mol
Exact Mass387.32
IUPAC Name4-hydroxy-N-(3,5,7,7,8,8,9,9-octamethyl-5-sulfanyldecyl)butanamide
SMILESCC(CCNC(=O)CCCO)CC(C)(S)CC(C)(C)C(C)(C)C(C)(C)C
InChIInChI=1S/C22H45NO2S/c1-17(12-13-23-18(25)11-10-14-24)15-22(9,26)16-20(5,6)21(7,8)19(2,3)4/h17,24,26H,10-16H2,1-9H3,(H,23,25)
InChIKeyTZKJUPXPYIUPLR-UHFFFAOYSA-N
XLogP5.47
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.67
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-(3,5,7,7,8,8,9,9-octamethyl-5-sulfanyldecyl)butanamide?
The IUPAC name of 4-hydroxy-N-(3,5,7,7,8,8,9,9-octamethyl-5-sulfanyldecyl)butanamide (CID 142253261) is 4-hydroxy-N-(3,5,7,7,8,8,9,9-octamethyl-5-sulfanyldecyl)butanamide.
What is the SMILES notation for 4-hydroxy-N-(3,5,7,7,8,8,9,9-octamethyl-5-sulfanyldecyl)butanamide?
The canonical SMILES for 4-hydroxy-N-(3,5,7,7,8,8,9,9-octamethyl-5-sulfanyldecyl)butanamide is CC(CCNC(=O)CCCO)CC(C)(S)CC(C)(C)C(C)(C)C(C)(C)C.
What is the InChIKey of 4-hydroxy-N-(3,5,7,7,8,8,9,9-octamethyl-5-sulfanyldecyl)butanamide?
The InChIKey is TZKJUPXPYIUPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NO2S/c1-17(12-13-23-18(25)11-10-14-24)15-22(9,26)16-20(5,6)21(7,8)19(2,3)4/h17,24,26H,10-16H2,1-9H3,(H,23,25).
What are the key properties of 4-hydroxy-N-(3,5,7,7,8,8,9,9-octamethyl-5-sulfanyldecyl)butanamide?
4-hydroxy-N-(3,5,7,7,8,8,9,9-octamethyl-5-sulfanyldecyl)butanamide has a molecular weight of 387.67 g/mol, XLogP of 5.47, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-(3,5,7,7,8,8,9,9-octamethyl-5-sulfanyldecyl)butanamide is sourced from PubChem (CID 142253261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).