5-methyldodecan-1-ol;sulfuric acid

C13H30O5S — CID 87950603

IUPAC5-methyldodecan-1-ol;sulfuric acid
SMILESCCCCCCCC(C)CCCCO.O=S(=O)(O)O
InChIInChI=1S/C13H28O.H2O4S/c1-3-4-5-6-7-10-13(2)11-8-9-12-14;1-5(2,3)4/h13-14H,3-12H2,1-2H3;(H2,1,2,3,4)
InChIKeyMXYSDXFLUXRPMN-UHFFFAOYSA-N
MW298.44 g/mol
LogP3.49
Rot. Bonds10

About 5-methyldodecan-1-ol;sulfuric acid

5-methyldodecan-1-ol;sulfuric acid (PubChem CID 87950603) has the molecular formula C13H30O5S and a molecular weight of 298.44 g/mol. Its IUPAC name is 5-methyldodecan-1-ol;sulfuric acid.

Molecular Properties

Compound Name5-methyldodecan-1-ol;sulfuric acid
PubChem CID87950603
Molecular FormulaC13H30O5S
Molecular Weight298.44 g/mol
Exact Mass298.18
IUPAC Name5-methyldodecan-1-ol;sulfuric acid
SMILESCCCCCCCC(C)CCCCO.O=S(=O)(O)O
InChIInChI=1S/C13H28O.H2O4S/c1-3-4-5-6-7-10-13(2)11-8-9-12-14;1-5(2,3)4/h13-14H,3-12H2,1-2H3;(H2,1,2,3,4)
InChIKeyMXYSDXFLUXRPMN-UHFFFAOYSA-N
XLogP3.49
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.44
LogP ≤ 53.49
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

11-methylhexadecan-1-ol;sulfuric acid
CID 87591913
10-methylhexadecan-1-ol;sulfuric acid
CID 87592711
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
9-methylhexadecan-1-ol
CID 22027455
10-methylhexadecan-1-ol
CID 10244159
7-methylpentadecan-1-ol
CID 18427312
6-methylhexadecan-1-ol
CID 22027437
(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 5-methyldodecan-1-ol;sulfuric acid?
The IUPAC name of 5-methyldodecan-1-ol;sulfuric acid (CID 87950603) is 5-methyldodecan-1-ol;sulfuric acid.
What is the SMILES notation for 5-methyldodecan-1-ol;sulfuric acid?
The canonical SMILES for 5-methyldodecan-1-ol;sulfuric acid is CCCCCCCC(C)CCCCO.O=S(=O)(O)O.
What is the InChIKey of 5-methyldodecan-1-ol;sulfuric acid?
The InChIKey is MXYSDXFLUXRPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O.H2O4S/c1-3-4-5-6-7-10-13(2)11-8-9-12-14;1-5(2,3)4/h13-14H,3-12H2,1-2H3;(H2,1,2,3,4).
What are the key properties of 5-methyldodecan-1-ol;sulfuric acid?
5-methyldodecan-1-ol;sulfuric acid has a molecular weight of 298.44 g/mol, XLogP of 3.49, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyldodecan-1-ol;sulfuric acid is sourced from PubChem (CID 87950603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).