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

C11H20O6S — CID 152500122

IUPAC1-hydroxy-3-methyl-6-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid
SMILESC=C(C)C(=O)OCCCC(C)(CCO)S(=O)(=O)O
InChIInChI=1S/C11H20O6S/c1-9(2)10(13)17-8-4-5-11(3,6-7-12)18(14,15)16/h12H,1,4-8H2,2-3H3,(H,14,15,16)
InChIKeyYDHCXYSACZGJFI-UHFFFAOYSA-N
MW280.34 g/mol
LogP0.91
Rot. Bonds8

About 1-hydroxy-3-methyl-6-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid

1-hydroxy-3-methyl-6-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid (PubChem CID 152500122) has the molecular formula C11H20O6S and a molecular weight of 280.34 g/mol. Its IUPAC name is 1-hydroxy-3-methyl-6-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid.

Molecular Properties

Compound Name1-hydroxy-3-methyl-6-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid
PubChem CID152500122
Molecular FormulaC11H20O6S
Molecular Weight280.34 g/mol
Exact Mass280.10
IUPAC Name1-hydroxy-3-methyl-6-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid
SMILESC=C(C)C(=O)OCCCC(C)(CCO)S(=O)(=O)O
InChIInChI=1S/C11H20O6S/c1-9(2)10(13)17-8-4-5-11(3,6-7-12)18(14,15)16/h12H,1,4-8H2,2-3H3,(H,14,15,16)
InChIKeyYDHCXYSACZGJFI-UHFFFAOYSA-N
XLogP0.91
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 50.91
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

bis(ethane-1,2-diol);4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 88656789
2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropan-2-ol
CID 161086625
hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate
CID 90169594
1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-5-(2-methylprop-2-enoyloxy)pentoxy]ethanesulfonic acid
CID 59482609
23,23-dimethyltetracosyl 2-methylprop-2-enoate
CID 178182049
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
8,8-dimethyldecyl 2-methylprop-2-enoate
CID 58241592
2-hydroxyethyl 2-methylprop-2-enoate sulfate
CID 20566074
4-hydroxybutyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 87803089
3-(trimethyl-λ4-sulfanyl)propyl 2-methylprop-2-enoate
CID 126489334
1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonic acid
CID 58079068
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 1-hydroxy-3-methyl-6-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid?
The IUPAC name of 1-hydroxy-3-methyl-6-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid (CID 152500122) is 1-hydroxy-3-methyl-6-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid.
What is the SMILES notation for 1-hydroxy-3-methyl-6-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid?
The canonical SMILES for 1-hydroxy-3-methyl-6-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid is C=C(C)C(=O)OCCCC(C)(CCO)S(=O)(=O)O.
What is the InChIKey of 1-hydroxy-3-methyl-6-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid?
The InChIKey is YDHCXYSACZGJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O6S/c1-9(2)10(13)17-8-4-5-11(3,6-7-12)18(14,15)16/h12H,1,4-8H2,2-3H3,(H,14,15,16).
What are the key properties of 1-hydroxy-3-methyl-6-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid?
1-hydroxy-3-methyl-6-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid has a molecular weight of 280.34 g/mol, XLogP of 0.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-methyl-6-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid is sourced from PubChem (CID 152500122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).