(14-hydroxy-2-methyltetradecan-6-yl) hydrogen sulfate

C15H32O5S — CID 153296853

IUPAC(14-hydroxy-2-methyltetradecan-6-yl) hydrogen sulfate
SMILESCC(C)CCCC(CCCCCCCCO)OS(=O)(=O)O
InChIInChI=1S/C15H32O5S/c1-14(2)10-9-12-15(20-21(17,18)19)11-7-5-3-4-6-8-13-16/h14-16H,3-13H2,1-2H3,(H,17,18,19)
InChIKeyPGDPTDRJWHILBJ-UHFFFAOYSA-N
MW324.48 g/mol
LogP3.72
Rot. Bonds14

About (14-hydroxy-2-methyltetradecan-6-yl) hydrogen sulfate

(14-hydroxy-2-methyltetradecan-6-yl) hydrogen sulfate (PubChem CID 153296853) has the molecular formula C15H32O5S and a molecular weight of 324.48 g/mol. Its IUPAC name is (14-hydroxy-2-methyltetradecan-6-yl) hydrogen sulfate.

Molecular Properties

Compound Name(14-hydroxy-2-methyltetradecan-6-yl) hydrogen sulfate
PubChem CID153296853
Molecular FormulaC15H32O5S
Molecular Weight324.48 g/mol
Exact Mass324.20
IUPAC Name(14-hydroxy-2-methyltetradecan-6-yl) hydrogen sulfate
SMILESCC(C)CCCC(CCCCCCCCO)OS(=O)(=O)O
InChIInChI=1S/C15H32O5S/c1-14(2)10-9-12-15(20-21(17,18)19)11-7-5-3-4-6-8-13-16/h14-16H,3-13H2,1-2H3,(H,17,18,19)
InChIKeyPGDPTDRJWHILBJ-UHFFFAOYSA-N
XLogP3.72
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.48
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

13-methyl-9-sulfooxytetradecanoic acid
CID 171121192
azane;6-methylheptan-1-ol;sulfuric acid
CID 174550383
1-hydroxyhenicosan-3-yl hydrogen sulfate
CID 150445681
dodecan-5-yl hydrogen sulfate;zinc
CID 174762801
alumane;6-methylheptan-1-ol
CID 174615736
CID 172760633
CID 172760633
16-methylheptadecan-1-ol;titanium
CID 151630620
2,6,10,15,19,23-hexamethyltetracosane;16-methylheptadecan-1-ol
CID 174818152
6-methylheptyl hydrogen sulfate;hydrate
CID 175139560
sodium;hydride;8-methylnonan-1-ol
CID 175362951
azane;6-methylheptyl hydrogen sulfate;hydrate
CID 175169706
decan-3-yl hydrogen sulfate
CID 88755449

Frequently Asked Questions

What is the IUPAC name of (14-hydroxy-2-methyltetradecan-6-yl) hydrogen sulfate?
The IUPAC name of (14-hydroxy-2-methyltetradecan-6-yl) hydrogen sulfate (CID 153296853) is (14-hydroxy-2-methyltetradecan-6-yl) hydrogen sulfate.
What is the SMILES notation for (14-hydroxy-2-methyltetradecan-6-yl) hydrogen sulfate?
The canonical SMILES for (14-hydroxy-2-methyltetradecan-6-yl) hydrogen sulfate is CC(C)CCCC(CCCCCCCCO)OS(=O)(=O)O.
What is the InChIKey of (14-hydroxy-2-methyltetradecan-6-yl) hydrogen sulfate?
The InChIKey is PGDPTDRJWHILBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O5S/c1-14(2)10-9-12-15(20-21(17,18)19)11-7-5-3-4-6-8-13-16/h14-16H,3-13H2,1-2H3,(H,17,18,19).
What are the key properties of (14-hydroxy-2-methyltetradecan-6-yl) hydrogen sulfate?
(14-hydroxy-2-methyltetradecan-6-yl) hydrogen sulfate has a molecular weight of 324.48 g/mol, XLogP of 3.72, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (14-hydroxy-2-methyltetradecan-6-yl) hydrogen sulfate is sourced from PubChem (CID 153296853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).