[2-(4-hydroxy-4-methylpentyl)-6,10-dimethyl-11-sulfooxyundecyl] hydrogen sulfate

C19H40O9S2 — CID 163153407

IUPAC[2-(4-hydroxy-4-methylpentyl)-6,10-dimethyl-11-sulfooxyundecyl] hydrogen sulfate
SMILESCC(CCCC(C)COS(=O)(=O)O)CCCC(CCCC(C)(C)O)COS(=O)(=O)O
InChIInChI=1S/C19H40O9S2/c1-16(8-5-10-17(2)14-27-29(21,22)23)9-6-11-18(15-28-30(24,25)26)12-7-13-19(3,4)20/h16-18,20H,5-15H2,1-4H3,(H,21,22,23)(H,24,25,26)
InChIKeyOFBAAMLXOJOUSW-UHFFFAOYSA-N
MW476.65 g/mol
LogP3.80
Rot. Bonds18

About [2-(4-hydroxy-4-methylpentyl)-6,10-dimethyl-11-sulfooxyundecyl] hydrogen sulfate

[2-(4-hydroxy-4-methylpentyl)-6,10-dimethyl-11-sulfooxyundecyl] hydrogen sulfate (PubChem CID 163153407) has the molecular formula C19H40O9S2 and a molecular weight of 476.65 g/mol. Its IUPAC name is [2-(4-hydroxy-4-methylpentyl)-6,10-dimethyl-11-sulfooxyundecyl] hydrogen sulfate.

Molecular Properties

Compound Name[2-(4-hydroxy-4-methylpentyl)-6,10-dimethyl-11-sulfooxyundecyl] hydrogen sulfate
PubChem CID163153407
Molecular FormulaC19H40O9S2
Molecular Weight476.65 g/mol
Exact Mass476.21
IUPAC Name[2-(4-hydroxy-4-methylpentyl)-6,10-dimethyl-11-sulfooxyundecyl] hydrogen sulfate
SMILESCC(CCCC(C)COS(=O)(=O)O)CCCC(CCCC(C)(C)O)COS(=O)(=O)O
InChIInChI=1S/C19H40O9S2/c1-16(8-5-10-17(2)14-27-29(21,22)23)9-6-11-18(15-28-30(24,25)26)12-7-13-19(3,4)20/h16-18,20H,5-15H2,1-4H3,(H,21,22,23)(H,24,25,26)
InChIKeyOFBAAMLXOJOUSW-UHFFFAOYSA-N
XLogP3.80
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.65
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7-ethyl-2-methyldodecyl) hydrogen sulfate
CID 174384019
2-decylhenicosyl hydrogen sulfate
CID 101287509
2-heptyldecyl hydrogen sulfate
CID 101287305
2-heptadecyltetracosyl hydrogen sulfate
CID 101289299
2-hexadecyltricosyl hydrogen sulfate
CID 101289271
2-octyltricosyl hydrogen sulfate
CID 101287411
2-heptylpentadecyl hydrogen sulfate
CID 101287323
2-nonyloctadecyl hydrogen sulfate
CID 101287447
2-undecylheptadecyl hydrogen sulfate
CID 101287541
[(2R)-2-ethylhexyl] hydrogen sulfate
CID 5496779
3,7,11,15-tetramethylhexadecyl hydrogen sulfate
CID 20659550
(3-hydroxy-2-methylpropyl) hydrogen sulfate
CID 91275224

Frequently Asked Questions

What is the IUPAC name of [2-(4-hydroxy-4-methylpentyl)-6,10-dimethyl-11-sulfooxyundecyl] hydrogen sulfate?
The IUPAC name of [2-(4-hydroxy-4-methylpentyl)-6,10-dimethyl-11-sulfooxyundecyl] hydrogen sulfate (CID 163153407) is [2-(4-hydroxy-4-methylpentyl)-6,10-dimethyl-11-sulfooxyundecyl] hydrogen sulfate.
What is the SMILES notation for [2-(4-hydroxy-4-methylpentyl)-6,10-dimethyl-11-sulfooxyundecyl] hydrogen sulfate?
The canonical SMILES for [2-(4-hydroxy-4-methylpentyl)-6,10-dimethyl-11-sulfooxyundecyl] hydrogen sulfate is CC(CCCC(C)COS(=O)(=O)O)CCCC(CCCC(C)(C)O)COS(=O)(=O)O.
What is the InChIKey of [2-(4-hydroxy-4-methylpentyl)-6,10-dimethyl-11-sulfooxyundecyl] hydrogen sulfate?
The InChIKey is OFBAAMLXOJOUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40O9S2/c1-16(8-5-10-17(2)14-27-29(21,22)23)9-6-11-18(15-28-30(24,25)26)12-7-13-19(3,4)20/h16-18,20H,5-15H2,1-4H3,(H,21,22,23)(H,24,25,26).
What are the key properties of [2-(4-hydroxy-4-methylpentyl)-6,10-dimethyl-11-sulfooxyundecyl] hydrogen sulfate?
[2-(4-hydroxy-4-methylpentyl)-6,10-dimethyl-11-sulfooxyundecyl] hydrogen sulfate has a molecular weight of 476.65 g/mol, XLogP of 3.80, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-hydroxy-4-methylpentyl)-6,10-dimethyl-11-sulfooxyundecyl] hydrogen sulfate is sourced from PubChem (CID 163153407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).