decan-5-yl hydrogen sulfate;2-methyloctan-3-yl hydrogen sulfate

C19H42O8S2 — CID 162150840

IUPACdecan-5-yl hydrogen sulfate;2-methyloctan-3-yl hydrogen sulfate
SMILESCCCCCC(CCCC)OS(=O)(=O)O.CCCCCC(OS(=O)(=O)O)C(C)C
InChIInChI=1S/C10H22O4S.C9H20O4S/c1-3-5-7-9-10(8-6-4-2)14-15(11,12)13;1-4-5-6-7-9(8(2)3)13-14(10,11)12/h10H,3-9H2,1-2H3,(H,11,12,13);8-9H,4-7H2,1-3H3,(H,10,11,12)
InChIKeyZLEMIBOGWVELPY-UHFFFAOYSA-N
MW462.67 g/mol
LogP5.36
Rot. Bonds16

About decan-5-yl hydrogen sulfate;2-methyloctan-3-yl hydrogen sulfate

decan-5-yl hydrogen sulfate;2-methyloctan-3-yl hydrogen sulfate (PubChem CID 162150840) has the molecular formula C19H42O8S2 and a molecular weight of 462.67 g/mol. Its IUPAC name is decan-5-yl hydrogen sulfate;2-methyloctan-3-yl hydrogen sulfate.

Molecular Properties

Compound Namedecan-5-yl hydrogen sulfate;2-methyloctan-3-yl hydrogen sulfate
PubChem CID162150840
Molecular FormulaC19H42O8S2
Molecular Weight462.67 g/mol
Exact Mass462.23
IUPAC Namedecan-5-yl hydrogen sulfate;2-methyloctan-3-yl hydrogen sulfate
SMILESCCCCCC(CCCC)OS(=O)(=O)O.CCCCCC(OS(=O)(=O)O)C(C)C
InChIInChI=1S/C10H22O4S.C9H20O4S/c1-3-5-7-9-10(8-6-4-2)14-15(11,12)13;1-4-5-6-7-9(8(2)3)13-14(10,11)12/h10H,3-9H2,1-2H3,(H,11,12,13);8-9H,4-7H2,1-3H3,(H,10,11,12)
InChIKeyZLEMIBOGWVELPY-UHFFFAOYSA-N
XLogP5.36
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.67
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze decan-5-yl hydrogen sulfate;2-methyloctan-3-yl hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyldecan-3-yl hydrogen sulfate
CID 154505461
dodecan-5-yl hydrogen sulfate;zinc
CID 174762801
1-hydroxyhenicosan-3-yl hydrogen sulfate
CID 150445681
2-sulfooxydecan-3-yl hydrogen sulfate
CID 21409613
decan-3-yl hydrogen sulfate
CID 88755449
7-hydroxyheptadecan-8-yl hydrogen sulfate
CID 158526306
2-oxononadecan-10-yl hydrogen sulfate
CID 158336090
1-(dimethylamino)tetradecan-2-yl hydrogen sulfate
CID 88639547
dimethyl(2-sulfooxydodecyl)sulfanium
CID 134927998
[(2R)-dodecan-2-yl] hydrogen sulfate
CID 101191211
octadecan-9-yl sulfo sulfate
CID 154422856
CID 71439638
CID 71439638

Frequently Asked Questions

What is the IUPAC name of decan-5-yl hydrogen sulfate;2-methyloctan-3-yl hydrogen sulfate?
The IUPAC name of decan-5-yl hydrogen sulfate;2-methyloctan-3-yl hydrogen sulfate (CID 162150840) is decan-5-yl hydrogen sulfate;2-methyloctan-3-yl hydrogen sulfate.
What is the SMILES notation for decan-5-yl hydrogen sulfate;2-methyloctan-3-yl hydrogen sulfate?
The canonical SMILES for decan-5-yl hydrogen sulfate;2-methyloctan-3-yl hydrogen sulfate is CCCCCC(CCCC)OS(=O)(=O)O.CCCCCC(OS(=O)(=O)O)C(C)C.
What is the InChIKey of decan-5-yl hydrogen sulfate;2-methyloctan-3-yl hydrogen sulfate?
The InChIKey is ZLEMIBOGWVELPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O4S.C9H20O4S/c1-3-5-7-9-10(8-6-4-2)14-15(11,12)13;1-4-5-6-7-9(8(2)3)13-14(10,11)12/h10H,3-9H2,1-2H3,(H,11,12,13);8-9H,4-7H2,1-3H3,(H,10,11,12).
What are the key properties of decan-5-yl hydrogen sulfate;2-methyloctan-3-yl hydrogen sulfate?
decan-5-yl hydrogen sulfate;2-methyloctan-3-yl hydrogen sulfate has a molecular weight of 462.67 g/mol, XLogP of 5.36, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for decan-5-yl hydrogen sulfate;2-methyloctan-3-yl hydrogen sulfate is sourced from PubChem (CID 162150840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).