(3,3,4-trimethyl-4-sulfooxyhexyl) prop-2-enoate

C12H22O6S — CID 141247539

IUPAC(3,3,4-trimethyl-4-sulfooxyhexyl) prop-2-enoate
SMILESC=CC(=O)OCCC(C)(C)C(C)(CC)OS(=O)(=O)O
InChIInChI=1S/C12H22O6S/c1-6-10(13)17-9-8-11(3,4)12(5,7-2)18-19(14,15)16/h6H,1,7-9H2,2-5H3,(H,14,15,16)
InChIKeyXJXCCZVGNLMGCC-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.12
Rot. Bonds8

About (3,3,4-trimethyl-4-sulfooxyhexyl) prop-2-enoate

(3,3,4-trimethyl-4-sulfooxyhexyl) prop-2-enoate (PubChem CID 141247539) has the molecular formula C12H22O6S and a molecular weight of 294.37 g/mol. Its IUPAC name is (3,3,4-trimethyl-4-sulfooxyhexyl) prop-2-enoate.

Molecular Properties

Compound Name(3,3,4-trimethyl-4-sulfooxyhexyl) prop-2-enoate
PubChem CID141247539
Molecular FormulaC12H22O6S
Molecular Weight294.37 g/mol
Exact Mass294.11
IUPAC Name(3,3,4-trimethyl-4-sulfooxyhexyl) prop-2-enoate
SMILESC=CC(=O)OCCC(C)(C)C(C)(CC)OS(=O)(=O)O
InChIInChI=1S/C12H22O6S/c1-6-10(13)17-9-8-11(3,4)12(5,7-2)18-19(14,15)16/h6H,1,7-9H2,2-5H3,(H,14,15,16)
InChIKeyXJXCCZVGNLMGCC-UHFFFAOYSA-N
XLogP2.12
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethyl-4-sulfooxyhexyl) prop-2-enoate
CID 141071680
(3-hydroxy-3-methylpentyl) prop-2-enoate
CID 54291142
3,3-difluorobutyl prop-2-enoate
CID 139844098
(3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate
CID 19428987
2-aminoethyl prop-2-enoate;ethyl hydrogen sulfate
CID 174928512
N,N-dimethylmethanamine;methyl hydrogen sulfate;propyl prop-2-enoate
CID 87758243
2-(triethyl-λ4-sulfanyl)ethyl prop-2-enoate
CID 87905906
azanium (2-methyl-5-prop-2-enoyloxypentan-2-yl) sulfate
CID 141149083
ethyl prop-2-enoate;methanesulfonic acid
CID 159762482
2-[2-(2-sulfooxypropan-2-yl)phenyl]ethyl prop-2-enoate
CID 141175379
azane;ethyl prop-2-enoate;sulfooxy hydrogen sulfate
CID 174828535
potassium 3-prop-2-enoyloxypropane-1-sulfonic acid
CID 22045911

Frequently Asked Questions

What is the IUPAC name of (3,3,4-trimethyl-4-sulfooxyhexyl) prop-2-enoate?
The IUPAC name of (3,3,4-trimethyl-4-sulfooxyhexyl) prop-2-enoate (CID 141247539) is (3,3,4-trimethyl-4-sulfooxyhexyl) prop-2-enoate.
What is the SMILES notation for (3,3,4-trimethyl-4-sulfooxyhexyl) prop-2-enoate?
The canonical SMILES for (3,3,4-trimethyl-4-sulfooxyhexyl) prop-2-enoate is C=CC(=O)OCCC(C)(C)C(C)(CC)OS(=O)(=O)O.
What is the InChIKey of (3,3,4-trimethyl-4-sulfooxyhexyl) prop-2-enoate?
The InChIKey is XJXCCZVGNLMGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6S/c1-6-10(13)17-9-8-11(3,4)12(5,7-2)18-19(14,15)16/h6H,1,7-9H2,2-5H3,(H,14,15,16).
What are the key properties of (3,3,4-trimethyl-4-sulfooxyhexyl) prop-2-enoate?
(3,3,4-trimethyl-4-sulfooxyhexyl) prop-2-enoate has a molecular weight of 294.37 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,4-trimethyl-4-sulfooxyhexyl) prop-2-enoate is sourced from PubChem (CID 141247539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).