7-(7-hydroxy-6,6-dimethylheptyl)sulfinyl-2,2-dimethylheptan-1-ol

C18H38O3S — CID 10268594

IUPAC7-(7-hydroxy-6,6-dimethylheptyl)sulfinyl-2,2-dimethylheptan-1-ol
SMILESCC(C)(CO)CCCCCS(=O)CCCCCC(C)(C)CO
InChIInChI=1S/C18H38O3S/c1-17(2,15-19)11-7-5-9-13-22(21)14-10-6-8-12-18(3,4)16-20/h19-20H,5-16H2,1-4H3
InChIKeyHXDJPGLTHJNXLY-UHFFFAOYSA-N
MW334.57 g/mol
LogP3.89
Rot. Bonds14

About 7-(7-hydroxy-6,6-dimethylheptyl)sulfinyl-2,2-dimethylheptan-1-ol

7-(7-hydroxy-6,6-dimethylheptyl)sulfinyl-2,2-dimethylheptan-1-ol (PubChem CID 10268594) has the molecular formula C18H38O3S and a molecular weight of 334.57 g/mol. Its IUPAC name is 7-(7-hydroxy-6,6-dimethylheptyl)sulfinyl-2,2-dimethylheptan-1-ol.

Molecular Properties

Compound Name7-(7-hydroxy-6,6-dimethylheptyl)sulfinyl-2,2-dimethylheptan-1-ol
PubChem CID10268594
Molecular FormulaC18H38O3S
Molecular Weight334.57 g/mol
Exact Mass334.25
IUPAC Name7-(7-hydroxy-6,6-dimethylheptyl)sulfinyl-2,2-dimethylheptan-1-ol
SMILESCC(C)(CO)CCCCCS(=O)CCCCCC(C)(C)CO
InChIInChI=1S/C18H38O3S/c1-17(2,15-19)11-7-5-9-13-22(21)14-10-6-8-12-18(3,4)16-20/h19-20H,5-16H2,1-4H3
InChIKeyHXDJPGLTHJNXLY-UHFFFAOYSA-N
XLogP3.89
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.57
LogP ≤ 53.89
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 7-(7-hydroxy-6,6-dimethylheptyl)sulfinyl-2,2-dimethylheptan-1-ol?
The IUPAC name of 7-(7-hydroxy-6,6-dimethylheptyl)sulfinyl-2,2-dimethylheptan-1-ol (CID 10268594) is 7-(7-hydroxy-6,6-dimethylheptyl)sulfinyl-2,2-dimethylheptan-1-ol.
What is the SMILES notation for 7-(7-hydroxy-6,6-dimethylheptyl)sulfinyl-2,2-dimethylheptan-1-ol?
The canonical SMILES for 7-(7-hydroxy-6,6-dimethylheptyl)sulfinyl-2,2-dimethylheptan-1-ol is CC(C)(CO)CCCCCS(=O)CCCCCC(C)(C)CO.
What is the InChIKey of 7-(7-hydroxy-6,6-dimethylheptyl)sulfinyl-2,2-dimethylheptan-1-ol?
The InChIKey is HXDJPGLTHJNXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O3S/c1-17(2,15-19)11-7-5-9-13-22(21)14-10-6-8-12-18(3,4)16-20/h19-20H,5-16H2,1-4H3.
What are the key properties of 7-(7-hydroxy-6,6-dimethylheptyl)sulfinyl-2,2-dimethylheptan-1-ol?
7-(7-hydroxy-6,6-dimethylheptyl)sulfinyl-2,2-dimethylheptan-1-ol has a molecular weight of 334.57 g/mol, XLogP of 3.89, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(7-hydroxy-6,6-dimethylheptyl)sulfinyl-2,2-dimethylheptan-1-ol is sourced from PubChem (CID 10268594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).