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

C11H20O6S — CID 141071680

IUPAC(3,4-dimethyl-4-sulfooxyhexyl) prop-2-enoate
SMILESC=CC(=O)OCCC(C)C(C)(CC)OS(=O)(=O)O
InChIInChI=1S/C11H20O6S/c1-5-10(12)16-8-7-9(3)11(4,6-2)17-18(13,14)15/h5,9H,1,6-8H2,2-4H3,(H,13,14,15)
InChIKeyUTGHLYPZMBUPPL-UHFFFAOYSA-N
MW280.34 g/mol
LogP1.73
Rot. Bonds8

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

(3,4-dimethyl-4-sulfooxyhexyl) prop-2-enoate (PubChem CID 141071680) has the molecular formula C11H20O6S and a molecular weight of 280.34 g/mol. Its IUPAC name is (3,4-dimethyl-4-sulfooxyhexyl) prop-2-enoate.

Molecular Properties

Compound Name(3,4-dimethyl-4-sulfooxyhexyl) prop-2-enoate
PubChem CID141071680
Molecular FormulaC11H20O6S
Molecular Weight280.34 g/mol
Exact Mass280.10
IUPAC Name(3,4-dimethyl-4-sulfooxyhexyl) prop-2-enoate
SMILESC=CC(=O)OCCC(C)C(C)(CC)OS(=O)(=O)O
InChIInChI=1S/C11H20O6S/c1-5-10(12)16-8-7-9(3)11(4,6-2)17-18(13,14)15/h5,9H,1,6-8H2,2-4H3,(H,13,14,15)
InChIKeyUTGHLYPZMBUPPL-UHFFFAOYSA-N
XLogP1.73
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.73
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

(2,3-dimethyl-5-prop-2-enoyloxypentan-2-yl) sulfate;ethylazanium
CID 166071250
3,4,4-trimethylpentyl prop-2-enoate
CID 151450744
(3,3,4-trimethyl-4-sulfooxyhexyl) prop-2-enoate
CID 141247539
3-prop-2-enoyloxypropane-1,1-disulfonic acid
CID 87960716
[(3S)-3-(2-methoxybutan-2-ylamino)butyl] prop-2-enoate
CID 163605568
4-methylhexyl prop-2-enoate
CID 58980362
ethyl 2-methyl-4-prop-2-enoyloxybutanoate
CID 59157368
3-(2-prop-2-enoyloxyethyl)hexyl prop-2-enoate
CID 19016961
2-aminoethyl prop-2-enoate;ethyl hydrogen sulfate
CID 174928512
6-prop-2-enoyloxyhexane-3-sulfonic acid
CID 140531480
(3-hydroxy-3-methylpentyl) prop-2-enoate
CID 54291142
N,N-di(propan-2-yl)propan-2-amine;propyl prop-2-enoate
CID 146373089

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethyl-4-sulfooxyhexyl) prop-2-enoate?
The IUPAC name of (3,4-dimethyl-4-sulfooxyhexyl) prop-2-enoate (CID 141071680) is (3,4-dimethyl-4-sulfooxyhexyl) prop-2-enoate.
What is the SMILES notation for (3,4-dimethyl-4-sulfooxyhexyl) prop-2-enoate?
The canonical SMILES for (3,4-dimethyl-4-sulfooxyhexyl) prop-2-enoate is C=CC(=O)OCCC(C)C(C)(CC)OS(=O)(=O)O.
What is the InChIKey of (3,4-dimethyl-4-sulfooxyhexyl) prop-2-enoate?
The InChIKey is UTGHLYPZMBUPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O6S/c1-5-10(12)16-8-7-9(3)11(4,6-2)17-18(13,14)15/h5,9H,1,6-8H2,2-4H3,(H,13,14,15).
What are the key properties of (3,4-dimethyl-4-sulfooxyhexyl) prop-2-enoate?
(3,4-dimethyl-4-sulfooxyhexyl) prop-2-enoate has a molecular weight of 280.34 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethyl-4-sulfooxyhexyl) prop-2-enoate is sourced from PubChem (CID 141071680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).