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

C14H29O4S- — CID 3711576

IUPAC(7-ethyl-2-methylundecan-4-yl) sulfate
SMILESCCCCC(CC)CCC(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)/p-1
InChIKeyGROJOWHVXQYQGN-UHFFFAOYSA-M
MW293.45 g/mol
LogP3.87
Rot. Bonds11

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

(7-ethyl-2-methylundecan-4-yl) sulfate (PubChem CID 3711576) has the molecular formula C14H29O4S- and a molecular weight of 293.45 g/mol. Its IUPAC name is (7-ethyl-2-methylundecan-4-yl) sulfate.

Molecular Properties

Compound Name(7-ethyl-2-methylundecan-4-yl) sulfate
PubChem CID3711576
Molecular FormulaC14H29O4S-
Molecular Weight293.45 g/mol
Exact Mass293.18
IUPAC Name(7-ethyl-2-methylundecan-4-yl) sulfate
SMILESCCCCC(CC)CCC(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)/p-1
InChIKeyGROJOWHVXQYQGN-UHFFFAOYSA-M
XLogP3.87
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.87
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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Frequently Asked Questions

What is the IUPAC name of (7-ethyl-2-methylundecan-4-yl) sulfate?
The IUPAC name of (7-ethyl-2-methylundecan-4-yl) sulfate (CID 3711576) is (7-ethyl-2-methylundecan-4-yl) sulfate.
What is the SMILES notation for (7-ethyl-2-methylundecan-4-yl) sulfate?
The canonical SMILES for (7-ethyl-2-methylundecan-4-yl) sulfate is CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-].
What is the InChIKey of (7-ethyl-2-methylundecan-4-yl) sulfate?
The InChIKey is GROJOWHVXQYQGN-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of (7-ethyl-2-methylundecan-4-yl) sulfate?
(7-ethyl-2-methylundecan-4-yl) sulfate has a molecular weight of 293.45 g/mol, XLogP of 3.87, 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 is sourced from PubChem (CID 3711576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).