(3,8-diethyl-4-methyldodecan-3-yl) hydrogen sulfate

C17H36O4S — CID 141001871

IUPAC(3,8-diethyl-4-methyldodecan-3-yl) hydrogen sulfate
SMILESCCCCC(CC)CCCC(C)C(CC)(CC)OS(=O)(=O)O
InChIInChI=1S/C17H36O4S/c1-6-10-13-16(7-2)14-11-12-15(5)17(8-3,9-4)21-22(18,19)20/h15-16H,6-14H2,1-5H3,(H,18,19,20)
InChIKeyGKHUKGGZXVGXGU-UHFFFAOYSA-N
MW336.54 g/mol
LogP5.39
Rot. Bonds13

About (3,8-diethyl-4-methyldodecan-3-yl) hydrogen sulfate

(3,8-diethyl-4-methyldodecan-3-yl) hydrogen sulfate (PubChem CID 141001871) has the molecular formula C17H36O4S and a molecular weight of 336.54 g/mol. Its IUPAC name is (3,8-diethyl-4-methyldodecan-3-yl) hydrogen sulfate.

Molecular Properties

Compound Name(3,8-diethyl-4-methyldodecan-3-yl) hydrogen sulfate
PubChem CID141001871
Molecular FormulaC17H36O4S
Molecular Weight336.54 g/mol
Exact Mass336.23
IUPAC Name(3,8-diethyl-4-methyldodecan-3-yl) hydrogen sulfate
SMILESCCCCC(CC)CCCC(C)C(CC)(CC)OS(=O)(=O)O
InChIInChI=1S/C17H36O4S/c1-6-10-13-16(7-2)14-11-12-15(5)17(8-3,9-4)21-22(18,19)20/h15-16H,6-14H2,1-5H3,(H,18,19,20)
InChIKeyGKHUKGGZXVGXGU-UHFFFAOYSA-N
XLogP5.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.54
LogP ≤ 55.39
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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Related Compounds

[(2R)-2-ethylhexyl] hydrogen sulfate
CID 5496779
14-ethyloctadecyl hydrogen sulfate
CID 139778454
(7-ethyl-2-methyldodecyl) hydrogen sulfate
CID 174384019
3-(2-ethylhexoxymethyl)heptane;sulfuric acid
CID 158892340
7,9-dimethylpentadecane-8,8-disulfonic acid
CID 89439516
3-ethyl-1-(3-ethylheptylsulfonyl)heptane
CID 57030599
7-ethyl-3-methylundecane
CID 57085432
2-ethylhexyl 2-aminopropanoate;methanesulfonic acid
CID 137379032
2-chloro-6-ethyldecane
CID 64514713
(6R,9R)-3,9-diethyltridecan-6-ol
CID 86308442
(3-ethyl-4-methyloctan-3-yl) prop-2-enoate
CID 164546565
6-ethyldecane-4-sulfonic acid
CID 142743561

Frequently Asked Questions

What is the IUPAC name of (3,8-diethyl-4-methyldodecan-3-yl) hydrogen sulfate?
The IUPAC name of (3,8-diethyl-4-methyldodecan-3-yl) hydrogen sulfate (CID 141001871) is (3,8-diethyl-4-methyldodecan-3-yl) hydrogen sulfate.
What is the SMILES notation for (3,8-diethyl-4-methyldodecan-3-yl) hydrogen sulfate?
The canonical SMILES for (3,8-diethyl-4-methyldodecan-3-yl) hydrogen sulfate is CCCCC(CC)CCCC(C)C(CC)(CC)OS(=O)(=O)O.
What is the InChIKey of (3,8-diethyl-4-methyldodecan-3-yl) hydrogen sulfate?
The InChIKey is GKHUKGGZXVGXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O4S/c1-6-10-13-16(7-2)14-11-12-15(5)17(8-3,9-4)21-22(18,19)20/h15-16H,6-14H2,1-5H3,(H,18,19,20).
What are the key properties of (3,8-diethyl-4-methyldodecan-3-yl) hydrogen sulfate?
(3,8-diethyl-4-methyldodecan-3-yl) hydrogen sulfate has a molecular weight of 336.54 g/mol, XLogP of 5.39, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,8-diethyl-4-methyldodecan-3-yl) hydrogen sulfate is sourced from PubChem (CID 141001871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).