(7-ethyl-2-methylundecan-4-yl) sulfate;hydron

C14H30O4S — CID 173181972

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IUPAC(7-ethyl-2-methylundecan-4-yl) sulfate;hydron
SMILESCCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-].[H+]
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)
InChIKeyGROJOWHVXQYQGN-UHFFFAOYSA-N
MW294.46 g/mol
LogP3.99
Rot. Bonds11

About (7-ethyl-2-methylundecan-4-yl) sulfate;hydron

(7-ethyl-2-methylundecan-4-yl) sulfate;hydron (PubChem CID 173181972) has the molecular formula C14H30O4S and a molecular weight of 294.46 g/mol. Its IUPAC name is (7-ethyl-2-methylundecan-4-yl) sulfate;hydron.

Molecular Properties

Compound Name(7-ethyl-2-methylundecan-4-yl) sulfate;hydron
PubChem CID173181972
Molecular FormulaC14H30O4S
Molecular Weight294.46 g/mol
Exact Mass294.19
IUPAC Name(7-ethyl-2-methylundecan-4-yl) sulfate;hydron
SMILESCCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-].[H+]
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)
InChIKeyGROJOWHVXQYQGN-UHFFFAOYSA-N
XLogP3.99
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Sodium Tetradecyl Sulfate
CID 23665772
Tetradecyl hydrogen sulfate (ester)
CID 8771
6-Tridecanol, 3,9-diethyl-, hydrogen sulfate, sodium salt
CID 23719524
Sodium isononyl sulfate
CID 23689129
2-Ethylhexyl sulfate(1-)
CID 498033
(7-Ethyl-2-methylundecan-4-yl) sulfate
CID 3711576
Sodium 2-butyloctyl sulfate
CID 23679910
Isodecyl sodium sulfate
CID 23668684
2-Butyloctyl sulfate
CID 135398111
sodium [(2R)-2,6-dimethylheptyl] sulfate
CID 21774547
7-Methyloctyl hydrogen sulfate
CID 161542
Ammonium isodecyl sulphate
CID 57354781

Frequently Asked Questions

What is the IUPAC name of (7-ethyl-2-methylundecan-4-yl) sulfate;hydron?
The IUPAC name of (7-ethyl-2-methylundecan-4-yl) sulfate;hydron (CID 173181972) is (7-ethyl-2-methylundecan-4-yl) sulfate;hydron.
What is the SMILES notation for (7-ethyl-2-methylundecan-4-yl) sulfate;hydron?
The canonical SMILES for (7-ethyl-2-methylundecan-4-yl) sulfate;hydron is CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-].[H+].
What is the InChIKey of (7-ethyl-2-methylundecan-4-yl) sulfate;hydron?
The InChIKey is GROJOWHVXQYQGN-UHFFFAOYSA-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).
What are the key properties of (7-ethyl-2-methylundecan-4-yl) sulfate;hydron?
(7-ethyl-2-methylundecan-4-yl) sulfate;hydron has a molecular weight of 294.46 g/mol, XLogP of 3.99, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethyl-2-methylundecan-4-yl) sulfate;hydron is sourced from PubChem (CID 173181972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).