3-methylhexadecan-1-ol sulfate

C17H36O5S-2 — CID 22027407

IUPAC3-methylhexadecan-1-ol sulfate
SMILESCCCCCCCCCCCCCC(C)CCO.O=S(=O)([O-])[O-]
InChIInChI=1S/C17H36O.H2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(2)15-16-18;1-5(2,3)4/h17-18H,3-16H2,1-2H3;(H2,1,2,3,4)/p-2
InChIKeyCIUMHTLXXBDPMG-UHFFFAOYSA-L
MW352.54 g/mol
LogP4.37
Rot. Bonds14

About 3-methylhexadecan-1-ol sulfate

3-methylhexadecan-1-ol sulfate (PubChem CID 22027407) has the molecular formula C17H36O5S-2 and a molecular weight of 352.54 g/mol. Its IUPAC name is 3-methylhexadecan-1-ol sulfate.

Molecular Properties

Compound Name3-methylhexadecan-1-ol sulfate
PubChem CID22027407
Molecular FormulaC17H36O5S-2
Molecular Weight352.54 g/mol
Exact Mass352.23
IUPAC Name3-methylhexadecan-1-ol sulfate
SMILESCCCCCCCCCCCCCC(C)CCO.O=S(=O)([O-])[O-]
InChIInChI=1S/C17H36O.H2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(2)15-16-18;1-5(2,3)4/h17-18H,3-16H2,1-2H3;(H2,1,2,3,4)/p-2
InChIKeyCIUMHTLXXBDPMG-UHFFFAOYSA-L
XLogP4.37
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.54
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-methyltridecan-1-ol sulfate
CID 18328646
5-methyltridecan-1-ol sulfate
CID 18328634
10-methylpentadecan-1-ol sulfate
CID 22027470
5-methylpentadecan-1-ol sulfate
CID 22027428
(3S)-3-methylnonacosan-1-ol
CID 10836783
(3S,7S,11S,15S)-3,7,11,15-tetramethyldocosan-1-ol
CID 71733863
2,6-dimethylundecan-1-ol sulfate
CID 18328665
11-methylhexadecan-1-ol;sulfuric acid
CID 87591913
2,7-dimethylundecan-1-ol sulfate
CID 18328618
5-methyldodecan-1-ol;sulfuric acid
CID 87950603
10-methylhexadecan-1-ol;sulfuric acid
CID 87592711
9-methylhexadecan-1-ol
CID 22027455

Frequently Asked Questions

What is the IUPAC name of 3-methylhexadecan-1-ol sulfate?
The IUPAC name of 3-methylhexadecan-1-ol sulfate (CID 22027407) is 3-methylhexadecan-1-ol sulfate.
What is the SMILES notation for 3-methylhexadecan-1-ol sulfate?
The canonical SMILES for 3-methylhexadecan-1-ol sulfate is CCCCCCCCCCCCCC(C)CCO.O=S(=O)([O-])[O-].
What is the InChIKey of 3-methylhexadecan-1-ol sulfate?
The InChIKey is CIUMHTLXXBDPMG-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H36O.H2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(2)15-16-18;1-5(2,3)4/h17-18H,3-16H2,1-2H3;(H2,1,2,3,4)/p-2.
What are the key properties of 3-methylhexadecan-1-ol sulfate?
3-methylhexadecan-1-ol sulfate has a molecular weight of 352.54 g/mol, XLogP of 4.37, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhexadecan-1-ol sulfate is sourced from PubChem (CID 22027407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).