2-hydroxy-6-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid

C10H18O6S — CID 174585687

IUPAC2-hydroxy-6-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid
SMILESC=C(C)C(=O)OCCCC(C(C)O)S(=O)(=O)O
InChIInChI=1S/C10H18O6S/c1-7(2)10(12)16-6-4-5-9(8(3)11)17(13,14)15/h8-9,11H,1,4-6H2,2-3H3,(H,13,14,15)
InChIKeyOQVTZVMAQNRCOC-UHFFFAOYSA-N
MW266.31 g/mol
LogP0.52
Rot. Bonds7

About 2-hydroxy-6-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid

2-hydroxy-6-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid (PubChem CID 174585687) has the molecular formula C10H18O6S and a molecular weight of 266.31 g/mol. Its IUPAC name is 2-hydroxy-6-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid.

Molecular Properties

Compound Name2-hydroxy-6-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid
PubChem CID174585687
Molecular FormulaC10H18O6S
Molecular Weight266.31 g/mol
Exact Mass266.08
IUPAC Name2-hydroxy-6-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid
SMILESC=C(C)C(=O)OCCCC(C(C)O)S(=O)(=O)O
InChIInChI=1S/C10H18O6S/c1-7(2)10(12)16-6-4-5-9(8(3)11)17(13,14)15/h8-9,11H,1,4-6H2,2-3H3,(H,13,14,15)
InChIKeyOQVTZVMAQNRCOC-UHFFFAOYSA-N
XLogP0.52
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(5-hydroxy-4-methylhexyl) 2-methylprop-2-enoate
CID 173435405
(6-hydroxy-4-methylheptyl) 2-methylprop-2-enoate
CID 175163643
2-acetyl-5-(2-methylprop-2-enoyloxy)pentanoic acid
CID 174833917
azane;trimethyl-[5-(2-methylprop-2-enoyloxy)pentan-2-yl]azanium;chloride;hydrochloride
CID 174806210
triethyl-[2-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-3-yl]azanium
CID 174741462
triethyl-[2-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-3-yl]azanium chloride
CID 174741461
4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]butoxy]butyl 2-methylprop-2-enoate
CID 101360150
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
3-butan-2-ylsulfonyloxypropyl 2-methylprop-2-enoate
CID 174805251
2-[10-(2-methylprop-2-enoyloxy)decyl]propanedioic acid
CID 14453192
3-[2-[3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]propyl 2-methylprop-2-enoate
CID 87490108
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid?
The IUPAC name of 2-hydroxy-6-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid (CID 174585687) is 2-hydroxy-6-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid.
What is the SMILES notation for 2-hydroxy-6-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid?
The canonical SMILES for 2-hydroxy-6-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid is C=C(C)C(=O)OCCCC(C(C)O)S(=O)(=O)O.
What is the InChIKey of 2-hydroxy-6-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid?
The InChIKey is OQVTZVMAQNRCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O6S/c1-7(2)10(12)16-6-4-5-9(8(3)11)17(13,14)15/h8-9,11H,1,4-6H2,2-3H3,(H,13,14,15).
What are the key properties of 2-hydroxy-6-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid?
2-hydroxy-6-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid has a molecular weight of 266.31 g/mol, XLogP of 0.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid is sourced from PubChem (CID 174585687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).