11-methylhexadecan-1-ol;sulfuric acid

C17H38O5S — CID 87591913

IUPAC11-methylhexadecan-1-ol;sulfuric acid
SMILESCCCCCC(C)CCCCCCCCCCO.O=S(=O)(O)O
InChIInChI=1S/C17H36O.H2O4S/c1-3-4-11-14-17(2)15-12-9-7-5-6-8-10-13-16-18;1-5(2,3)4/h17-18H,3-16H2,1-2H3;(H2,1,2,3,4)
InChIKeyYDPDWNKRRUCNBT-UHFFFAOYSA-N
MW354.55 g/mol
LogP5.05
Rot. Bonds14

About 11-methylhexadecan-1-ol;sulfuric acid

11-methylhexadecan-1-ol;sulfuric acid (PubChem CID 87591913) has the molecular formula C17H38O5S and a molecular weight of 354.55 g/mol. Its IUPAC name is 11-methylhexadecan-1-ol;sulfuric acid.

Molecular Properties

Compound Name11-methylhexadecan-1-ol;sulfuric acid
PubChem CID87591913
Molecular FormulaC17H38O5S
Molecular Weight354.55 g/mol
Exact Mass354.24
IUPAC Name11-methylhexadecan-1-ol;sulfuric acid
SMILESCCCCCC(C)CCCCCCCCCCO.O=S(=O)(O)O
InChIInChI=1S/C17H36O.H2O4S/c1-3-4-11-14-17(2)15-12-9-7-5-6-8-10-13-16-18;1-5(2,3)4/h17-18H,3-16H2,1-2H3;(H2,1,2,3,4)
InChIKeyYDPDWNKRRUCNBT-UHFFFAOYSA-N
XLogP5.05
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.55
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

5-methyldodecan-1-ol;sulfuric acid
CID 87950603
10-methylhexadecan-1-ol;sulfuric acid
CID 87592711
5-methyltridecan-1-ol sulfate
CID 18328634
6-methyltridecan-1-ol sulfate
CID 18328646
10-methylpentadecan-1-ol sulfate
CID 22027470
5-methylpentadecan-1-ol sulfate
CID 22027428
9-methylhexadecan-1-ol
CID 22027455
7-methylpentadecan-1-ol
CID 18427312
6-methylhexadecan-1-ol
CID 22027437
10-methylhexadecan-1-ol
CID 10244159
(6S)-6-methyloctadecan-1-ol
CID 162994676
2,6-dimethyldodecan-1-ol;sulfuric acid
CID 87950586

Frequently Asked Questions

What is the IUPAC name of 11-methylhexadecan-1-ol;sulfuric acid?
The IUPAC name of 11-methylhexadecan-1-ol;sulfuric acid (CID 87591913) is 11-methylhexadecan-1-ol;sulfuric acid.
What is the SMILES notation for 11-methylhexadecan-1-ol;sulfuric acid?
The canonical SMILES for 11-methylhexadecan-1-ol;sulfuric acid is CCCCCC(C)CCCCCCCCCCO.O=S(=O)(O)O.
What is the InChIKey of 11-methylhexadecan-1-ol;sulfuric acid?
The InChIKey is YDPDWNKRRUCNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O.H2O4S/c1-3-4-11-14-17(2)15-12-9-7-5-6-8-10-13-16-18;1-5(2,3)4/h17-18H,3-16H2,1-2H3;(H2,1,2,3,4).
What are the key properties of 11-methylhexadecan-1-ol;sulfuric acid?
11-methylhexadecan-1-ol;sulfuric acid has a molecular weight of 354.55 g/mol, XLogP of 5.05, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methylhexadecan-1-ol;sulfuric acid is sourced from PubChem (CID 87591913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).