9-(9-hydroxy-6,6-dimethylnonyl)sulfinyl-4,4-dimethylnonan-1-ol

C22H46O3S — CID 18752749

IUPAC9-(9-hydroxy-6,6-dimethylnonyl)sulfinyl-4,4-dimethylnonan-1-ol
SMILESCC(C)(CCCO)CCCCCS(=O)CCCCCC(C)(C)CCCO
InChIInChI=1S/C22H46O3S/c1-21(2,15-11-17-23)13-7-5-9-19-26(25)20-10-6-8-14-22(3,4)16-12-18-24/h23-24H,5-20H2,1-4H3
InChIKeyAOCYWYBEYMXNHD-UHFFFAOYSA-N
MW390.67 g/mol
LogP5.45
Rot. Bonds18

About 9-(9-hydroxy-6,6-dimethylnonyl)sulfinyl-4,4-dimethylnonan-1-ol

9-(9-hydroxy-6,6-dimethylnonyl)sulfinyl-4,4-dimethylnonan-1-ol (PubChem CID 18752749) has the molecular formula C22H46O3S and a molecular weight of 390.67 g/mol. Its IUPAC name is 9-(9-hydroxy-6,6-dimethylnonyl)sulfinyl-4,4-dimethylnonan-1-ol.

Molecular Properties

Compound Name9-(9-hydroxy-6,6-dimethylnonyl)sulfinyl-4,4-dimethylnonan-1-ol
PubChem CID18752749
Molecular FormulaC22H46O3S
Molecular Weight390.67 g/mol
Exact Mass390.32
IUPAC Name9-(9-hydroxy-6,6-dimethylnonyl)sulfinyl-4,4-dimethylnonan-1-ol
SMILESCC(C)(CCCO)CCCCCS(=O)CCCCCC(C)(C)CCCO
InChIInChI=1S/C22H46O3S/c1-21(2,15-11-17-23)13-7-5-9-19-26(25)20-10-6-8-14-22(3,4)16-12-18-24/h23-24H,5-20H2,1-4H3
InChIKeyAOCYWYBEYMXNHD-UHFFFAOYSA-N
XLogP5.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.67
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 9-(9-hydroxy-6,6-dimethylnonyl)sulfinyl-4,4-dimethylnonan-1-ol?
The IUPAC name of 9-(9-hydroxy-6,6-dimethylnonyl)sulfinyl-4,4-dimethylnonan-1-ol (CID 18752749) is 9-(9-hydroxy-6,6-dimethylnonyl)sulfinyl-4,4-dimethylnonan-1-ol.
What is the SMILES notation for 9-(9-hydroxy-6,6-dimethylnonyl)sulfinyl-4,4-dimethylnonan-1-ol?
The canonical SMILES for 9-(9-hydroxy-6,6-dimethylnonyl)sulfinyl-4,4-dimethylnonan-1-ol is CC(C)(CCCO)CCCCCS(=O)CCCCCC(C)(C)CCCO.
What is the InChIKey of 9-(9-hydroxy-6,6-dimethylnonyl)sulfinyl-4,4-dimethylnonan-1-ol?
The InChIKey is AOCYWYBEYMXNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O3S/c1-21(2,15-11-17-23)13-7-5-9-19-26(25)20-10-6-8-14-22(3,4)16-12-18-24/h23-24H,5-20H2,1-4H3.
What are the key properties of 9-(9-hydroxy-6,6-dimethylnonyl)sulfinyl-4,4-dimethylnonan-1-ol?
9-(9-hydroxy-6,6-dimethylnonyl)sulfinyl-4,4-dimethylnonan-1-ol has a molecular weight of 390.67 g/mol, XLogP of 5.45, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(9-hydroxy-6,6-dimethylnonyl)sulfinyl-4,4-dimethylnonan-1-ol is sourced from PubChem (CID 18752749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).