[(4S,7R)-7-ethyl-2-methylundecan-4-yl] hydrogen sulfate

C14H30O4S — CID 51382662

IUPAC[(4S,7R)-7-ethyl-2-methylundecan-4-yl] hydrogen sulfate
SMILESCCCC[C@@H](CC)CC[C@@H](CC(C)C)OS(=O)(=O)O
InChIInChI=1S/C14H30O4S/c1-5-7-8-13(6-2)9-10-14(11-12(3)4)18-19(15,16)17/h12-14H,5-11H2,1-4H3,(H,15,16,17)/t13-,14+/m1/s1
InChIKeyGROJOWHVXQYQGN-KGLIPLIRSA-N
MW294.46 g/mol
LogP4.22
Rot. Bonds11

About [(4S,7R)-7-ethyl-2-methylundecan-4-yl] hydrogen sulfate

[(4S,7R)-7-ethyl-2-methylundecan-4-yl] hydrogen sulfate (PubChem CID 51382662) has the molecular formula C14H30O4S and a molecular weight of 294.46 g/mol. Its IUPAC name is [(4S,7R)-7-ethyl-2-methylundecan-4-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(4S,7R)-7-ethyl-2-methylundecan-4-yl] hydrogen sulfate
PubChem CID51382662
Molecular FormulaC14H30O4S
Molecular Weight294.46 g/mol
Exact Mass294.19
IUPAC Name[(4S,7R)-7-ethyl-2-methylundecan-4-yl] hydrogen sulfate
SMILESCCCC[C@@H](CC)CC[C@@H](CC(C)C)OS(=O)(=O)O
InChIInChI=1S/C14H30O4S/c1-5-7-8-13(6-2)9-10-14(11-12(3)4)18-19(15,16)17/h12-14H,5-11H2,1-4H3,(H,15,16,17)/t13-,14+/m1/s1
InChIKeyGROJOWHVXQYQGN-KGLIPLIRSA-N
XLogP4.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 54.22
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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Frequently Asked Questions

What is the IUPAC name of [(4S,7R)-7-ethyl-2-methylundecan-4-yl] hydrogen sulfate?
The IUPAC name of [(4S,7R)-7-ethyl-2-methylundecan-4-yl] hydrogen sulfate (CID 51382662) is [(4S,7R)-7-ethyl-2-methylundecan-4-yl] hydrogen sulfate.
What is the SMILES notation for [(4S,7R)-7-ethyl-2-methylundecan-4-yl] hydrogen sulfate?
The canonical SMILES for [(4S,7R)-7-ethyl-2-methylundecan-4-yl] hydrogen sulfate is CCCC[C@@H](CC)CC[C@@H](CC(C)C)OS(=O)(=O)O.
What is the InChIKey of [(4S,7R)-7-ethyl-2-methylundecan-4-yl] hydrogen sulfate?
The InChIKey is GROJOWHVXQYQGN-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H30O4S/c1-5-7-8-13(6-2)9-10-14(11-12(3)4)18-19(15,16)17/h12-14H,5-11H2,1-4H3,(H,15,16,17)/t13-,14+/m1/s1.
What are the key properties of [(4S,7R)-7-ethyl-2-methylundecan-4-yl] hydrogen sulfate?
[(4S,7R)-7-ethyl-2-methylundecan-4-yl] hydrogen sulfate has a molecular weight of 294.46 g/mol, XLogP of 4.22, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,7R)-7-ethyl-2-methylundecan-4-yl] hydrogen sulfate is sourced from PubChem (CID 51382662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).