2,6-dimethylundecan-1-ol sulfate

C13H28O5S-2 — CID 18328665

IUPAC2,6-dimethylundecan-1-ol sulfate
SMILESCCCCCC(C)CCCC(C)CO.O=S(=O)([O-])[O-]
InChIInChI=1S/C13H28O.H2O4S/c1-4-5-6-8-12(2)9-7-10-13(3)11-14;1-5(2,3)4/h12-14H,4-11H2,1-3H3;(H2,1,2,3,4)/p-2
InChIKeyJEFDAZWJQTYDOU-UHFFFAOYSA-L
MW296.43 g/mol
LogP2.66
Rot. Bonds9

About 2,6-dimethylundecan-1-ol sulfate

2,6-dimethylundecan-1-ol sulfate (PubChem CID 18328665) has the molecular formula C13H28O5S-2 and a molecular weight of 296.43 g/mol. Its IUPAC name is 2,6-dimethylundecan-1-ol sulfate.

Molecular Properties

Compound Name2,6-dimethylundecan-1-ol sulfate
PubChem CID18328665
Molecular FormulaC13H28O5S-2
Molecular Weight296.43 g/mol
Exact Mass296.17
IUPAC Name2,6-dimethylundecan-1-ol sulfate
SMILESCCCCCC(C)CCCC(C)CO.O=S(=O)([O-])[O-]
InChIInChI=1S/C13H28O.H2O4S/c1-4-5-6-8-12(2)9-7-10-13(3)11-14;1-5(2,3)4/h12-14H,4-11H2,1-3H3;(H2,1,2,3,4)/p-2
InChIKeyJEFDAZWJQTYDOU-UHFFFAOYSA-L
XLogP2.66
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 52.66
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

2,7-dimethylundecan-1-ol sulfate
CID 18328618
2,6-dimethyldodecan-1-ol;sulfuric acid
CID 87950586
disodium;bis(2-methylhexan-1-ol);sulfate
CID 173330548
2,6-dimethyldodecan-1-ol
CID 14392571
3-methylhexadecan-1-ol sulfate
CID 22027407
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
methanesulfonic acid;2-methylheptan-1-ol
CID 175345727
2-methylhexadecan-1-ol
CID 17218
(2R)-2-methyloctadecan-1-ol
CID 122453872

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylundecan-1-ol sulfate?
The IUPAC name of 2,6-dimethylundecan-1-ol sulfate (CID 18328665) is 2,6-dimethylundecan-1-ol sulfate.
What is the SMILES notation for 2,6-dimethylundecan-1-ol sulfate?
The canonical SMILES for 2,6-dimethylundecan-1-ol sulfate is CCCCCC(C)CCCC(C)CO.O=S(=O)([O-])[O-].
What is the InChIKey of 2,6-dimethylundecan-1-ol sulfate?
The InChIKey is JEFDAZWJQTYDOU-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H28O.H2O4S/c1-4-5-6-8-12(2)9-7-10-13(3)11-14;1-5(2,3)4/h12-14H,4-11H2,1-3H3;(H2,1,2,3,4)/p-2.
What are the key properties of 2,6-dimethylundecan-1-ol sulfate?
2,6-dimethylundecan-1-ol sulfate has a molecular weight of 296.43 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylundecan-1-ol sulfate is sourced from PubChem (CID 18328665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).