3-(2-ethylhexoxymethyl)heptane;sulfuric acid

C16H36O5S — CID 158892340

IUPAC3-(2-ethylhexoxymethyl)heptane;sulfuric acid
SMILESCCCCC(CC)COCC(CC)CCCC.O=S(=O)(O)O
InChIInChI=1S/C16H34O.H2O4S/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2;1-5(2,3)4/h15-16H,5-14H2,1-4H3;(H2,1,2,3,4)
InChIKeyJEJWUFOYWLVGSI-UHFFFAOYSA-N
MW340.53 g/mol
LogP4.78
Rot. Bonds12

About 3-(2-ethylhexoxymethyl)heptane;sulfuric acid

3-(2-ethylhexoxymethyl)heptane;sulfuric acid (PubChem CID 158892340) has the molecular formula C16H36O5S and a molecular weight of 340.53 g/mol. Its IUPAC name is 3-(2-ethylhexoxymethyl)heptane;sulfuric acid.

Molecular Properties

Compound Name3-(2-ethylhexoxymethyl)heptane;sulfuric acid
PubChem CID158892340
Molecular FormulaC16H36O5S
Molecular Weight340.53 g/mol
Exact Mass340.23
IUPAC Name3-(2-ethylhexoxymethyl)heptane;sulfuric acid
SMILESCCCCC(CC)COCC(CC)CCCC.O=S(=O)(O)O
InChIInChI=1S/C16H34O.H2O4S/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2;1-5(2,3)4/h15-16H,5-14H2,1-4H3;(H2,1,2,3,4)
InChIKeyJEJWUFOYWLVGSI-UHFFFAOYSA-N
XLogP4.78
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.53
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
3-(2-ethylhexoxymethyl)heptane;titanium
CID 87161815
2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethanol;sulfuric acid
CID 87749603
[(2R)-2-ethylhexyl] hydrogen sulfate
CID 5496779
CID 88753128
CID 88753128
2-ethylhexoxymethanol
CID 18783221
7-(2-ethylhexoxymethyl)pentadecane
CID 134599291
2-ethylhexyl 2-aminoacetate;sulfuric acid
CID 174848868
bis(3-(2-ethylhexoxymethyl)heptane);2-ethylhexyl(methyl)tin
CID 87392614
2-(2-ethylhexoxy)acetic acid
CID 11651287
(2R)-3-[(2R)-2-ethylhexoxy]propane-1,2-diol
CID 73416378
1-ethoxy-2-(2-ethylhexoxy)ethanol
CID 175194303

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexoxymethyl)heptane;sulfuric acid?
The IUPAC name of 3-(2-ethylhexoxymethyl)heptane;sulfuric acid (CID 158892340) is 3-(2-ethylhexoxymethyl)heptane;sulfuric acid.
What is the SMILES notation for 3-(2-ethylhexoxymethyl)heptane;sulfuric acid?
The canonical SMILES for 3-(2-ethylhexoxymethyl)heptane;sulfuric acid is CCCCC(CC)COCC(CC)CCCC.O=S(=O)(O)O.
What is the InChIKey of 3-(2-ethylhexoxymethyl)heptane;sulfuric acid?
The InChIKey is JEJWUFOYWLVGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O.H2O4S/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2;1-5(2,3)4/h15-16H,5-14H2,1-4H3;(H2,1,2,3,4).
What are the key properties of 3-(2-ethylhexoxymethyl)heptane;sulfuric acid?
3-(2-ethylhexoxymethyl)heptane;sulfuric acid has a molecular weight of 340.53 g/mol, XLogP of 4.78, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexoxymethyl)heptane;sulfuric acid is sourced from PubChem (CID 158892340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).