2-ethylhexoxy 1-(2-ethylhexoxy)propan-2-yl sulfate

C19H40O6S — CID 3017319

IUPAC2-ethylhexoxy 1-(2-ethylhexoxy)propan-2-yl sulfate
SMILESCCCCC(CC)COCC(C)OS(=O)(=O)OOCC(CC)CCCC
InChIInChI=1S/C19H40O6S/c1-6-10-12-18(8-3)15-22-14-17(5)24-26(20,21)25-23-16-19(9-4)13-11-7-2/h17-19H,6-16H2,1-5H3
InChIKeyQBJSXNDSKWQYRB-UHFFFAOYSA-N
MW396.59 g/mol
LogP5.03
Rot. Bonds18

About 2-ethylhexoxy 1-(2-ethylhexoxy)propan-2-yl sulfate

2-ethylhexoxy 1-(2-ethylhexoxy)propan-2-yl sulfate (PubChem CID 3017319) has the molecular formula C19H40O6S and a molecular weight of 396.59 g/mol. Its IUPAC name is 2-ethylhexoxy 1-(2-ethylhexoxy)propan-2-yl sulfate.

Molecular Properties

Compound Name2-ethylhexoxy 1-(2-ethylhexoxy)propan-2-yl sulfate
PubChem CID3017319
Molecular FormulaC19H40O6S
Molecular Weight396.59 g/mol
Exact Mass396.25
IUPAC Name2-ethylhexoxy 1-(2-ethylhexoxy)propan-2-yl sulfate
SMILESCCCCC(CC)COCC(C)OS(=O)(=O)OOCC(CC)CCCC
InChIInChI=1S/C19H40O6S/c1-6-10-12-18(8-3)15-22-14-17(5)24-26(20,21)25-23-16-19(9-4)13-11-7-2/h17-19H,6-16H2,1-5H3
InChIKeyQBJSXNDSKWQYRB-UHFFFAOYSA-N
XLogP5.03
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.59
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

sodium 2-ethylhexoxy 1-(2-ethylhexoxy)propan-2-yl sulfate
CID 3017318
3-(2-ethylhexoxymethyl)heptane;sulfuric acid
CID 158892340
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
3-(2-ethylhexoxymethyl)heptane;titanium
CID 87161815
3-(2-propan-2-yloxypropoxymethyl)heptane
CID 154279461
7-(2-ethylhexoxymethyl)pentadecane
CID 134599291
1-(2-ethylhexoxy)-3-methylbutan-2-one
CID 79396410
2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethanol;sulfuric acid
CID 87749603
bis(3-(2-ethylhexoxymethyl)heptane);2-ethylhexyl(methyl)tin
CID 87392614
2-(2-ethylhexoxy)acetic acid
CID 11651287
2-ethylhexyl methyl sulfate
CID 87904798
3-[2-(2-methylhexoxy)ethoxymethyl]octane
CID 171470353

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexoxy 1-(2-ethylhexoxy)propan-2-yl sulfate?
The IUPAC name of 2-ethylhexoxy 1-(2-ethylhexoxy)propan-2-yl sulfate (CID 3017319) is 2-ethylhexoxy 1-(2-ethylhexoxy)propan-2-yl sulfate.
What is the SMILES notation for 2-ethylhexoxy 1-(2-ethylhexoxy)propan-2-yl sulfate?
The canonical SMILES for 2-ethylhexoxy 1-(2-ethylhexoxy)propan-2-yl sulfate is CCCCC(CC)COCC(C)OS(=O)(=O)OOCC(CC)CCCC.
What is the InChIKey of 2-ethylhexoxy 1-(2-ethylhexoxy)propan-2-yl sulfate?
The InChIKey is QBJSXNDSKWQYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40O6S/c1-6-10-12-18(8-3)15-22-14-17(5)24-26(20,21)25-23-16-19(9-4)13-11-7-2/h17-19H,6-16H2,1-5H3.
What are the key properties of 2-ethylhexoxy 1-(2-ethylhexoxy)propan-2-yl sulfate?
2-ethylhexoxy 1-(2-ethylhexoxy)propan-2-yl sulfate has a molecular weight of 396.59 g/mol, XLogP of 5.03, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexoxy 1-(2-ethylhexoxy)propan-2-yl sulfate is sourced from PubChem (CID 3017319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).