4,6,8-trimethylnonan-2-yl hydrogen sulfate

C12H26O4S — CID 57244252

IUPAC4,6,8-trimethylnonan-2-yl hydrogen sulfate
SMILESCC(C)CC(C)CC(C)CC(C)OS(=O)(=O)O
InChIInChI=1S/C12H26O4S/c1-9(2)6-10(3)7-11(4)8-12(5)16-17(13,14)15/h9-12H,6-8H2,1-5H3,(H,13,14,15)
InChIKeyUWBRGGWRJHOCTH-UHFFFAOYSA-N
MW266.40 g/mol
LogP3.29
Rot. Bonds8

About 4,6,8-trimethylnonan-2-yl hydrogen sulfate

4,6,8-trimethylnonan-2-yl hydrogen sulfate (PubChem CID 57244252) has the molecular formula C12H26O4S and a molecular weight of 266.40 g/mol. Its IUPAC name is 4,6,8-trimethylnonan-2-yl hydrogen sulfate.

Molecular Properties

Compound Name4,6,8-trimethylnonan-2-yl hydrogen sulfate
PubChem CID57244252
Molecular FormulaC12H26O4S
Molecular Weight266.40 g/mol
Exact Mass266.16
IUPAC Name4,6,8-trimethylnonan-2-yl hydrogen sulfate
SMILESCC(C)CC(C)CC(C)CC(C)OS(=O)(=O)O
InChIInChI=1S/C12H26O4S/c1-9(2)6-10(3)7-11(4)8-12(5)16-17(13,14)15/h9-12H,6-8H2,1-5H3,(H,13,14,15)
InChIKeyUWBRGGWRJHOCTH-UHFFFAOYSA-N
XLogP3.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.40
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-5-methylhexan-2-yl] hydrogen sulfate
CID 89320849
4-methylpentan-2-yloxysulfonylmethanesulfonic acid
CID 174682911
2,4,6,8,10,12,14,16,18,20-decamethylhenicosane
CID 123384520
(4R,8R)-2,4,6,8,10-pentamethylundecane
CID 134836322
pentan-2-yl hydrogen sulfate
CID 23335662
2-chlorosulfonyloxy-4-methylpentane
CID 119097605
bis(4-methylpentan-2-yl) methanedisulfonate
CID 89483101
propan-2-yl hydrogen sulfate;zirconium
CID 175368295
[(2R)-dodecan-2-yl] hydrogen sulfate
CID 101191211
(2S,4R)-2,4,6-trimethylheptan-1-ol
CID 13109020
propan-2-yl hydrogen sulfate;triethyl(methyl)azanium
CID 174759318
4,6-dimethylheptane-1-sulfonic acid
CID 90030626

Frequently Asked Questions

What is the IUPAC name of 4,6,8-trimethylnonan-2-yl hydrogen sulfate?
The IUPAC name of 4,6,8-trimethylnonan-2-yl hydrogen sulfate (CID 57244252) is 4,6,8-trimethylnonan-2-yl hydrogen sulfate.
What is the SMILES notation for 4,6,8-trimethylnonan-2-yl hydrogen sulfate?
The canonical SMILES for 4,6,8-trimethylnonan-2-yl hydrogen sulfate is CC(C)CC(C)CC(C)CC(C)OS(=O)(=O)O.
What is the InChIKey of 4,6,8-trimethylnonan-2-yl hydrogen sulfate?
The InChIKey is UWBRGGWRJHOCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O4S/c1-9(2)6-10(3)7-11(4)8-12(5)16-17(13,14)15/h9-12H,6-8H2,1-5H3,(H,13,14,15).
What are the key properties of 4,6,8-trimethylnonan-2-yl hydrogen sulfate?
4,6,8-trimethylnonan-2-yl hydrogen sulfate has a molecular weight of 266.40 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,8-trimethylnonan-2-yl hydrogen sulfate is sourced from PubChem (CID 57244252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).