4-amino-5,5-dimethyl-4-prop-2-enoyloxyhexane-3-sulfonic acid

C11H21NO5S — CID 87506026

IUPAC4-amino-5,5-dimethyl-4-prop-2-enoyloxyhexane-3-sulfonic acid
SMILESC=CC(=O)OC(N)(C(CC)S(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C11H21NO5S/c1-6-8(18(14,15)16)11(12,10(3,4)5)17-9(13)7-2/h7-8H,2,6,12H2,1,3-5H3,(H,14,15,16)
InChIKeyFGZIIFZEUAXAOW-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.08
Rot. Bonds5

About 4-amino-5,5-dimethyl-4-prop-2-enoyloxyhexane-3-sulfonic acid

4-amino-5,5-dimethyl-4-prop-2-enoyloxyhexane-3-sulfonic acid (PubChem CID 87506026) has the molecular formula C11H21NO5S and a molecular weight of 279.36 g/mol. Its IUPAC name is 4-amino-5,5-dimethyl-4-prop-2-enoyloxyhexane-3-sulfonic acid.

Molecular Properties

Compound Name4-amino-5,5-dimethyl-4-prop-2-enoyloxyhexane-3-sulfonic acid
PubChem CID87506026
Molecular FormulaC11H21NO5S
Molecular Weight279.36 g/mol
Exact Mass279.11
IUPAC Name4-amino-5,5-dimethyl-4-prop-2-enoyloxyhexane-3-sulfonic acid
SMILESC=CC(=O)OC(N)(C(CC)S(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C11H21NO5S/c1-6-8(18(14,15)16)11(12,10(3,4)5)17-9(13)7-2/h7-8H,2,6,12H2,1,3-5H3,(H,14,15,16)
InChIKeyFGZIIFZEUAXAOW-UHFFFAOYSA-N
XLogP1.08
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

azane;1,1-diaminoethyl prop-2-enoate;hydrochloride
CID 175516983
(3-methoxysulfonyloxy-2-methylbutan-2-yl) prop-2-enoate
CID 57150169
tert-butyl prop-2-enoate;palladium;sulfuric acid
CID 174893480
2,3,3-trimethylpentan-2-yl prop-2-enoate
CID 129167601
(5-amino-2-methyl-5-prop-2-enoyloxyhexan-2-yl) prop-2-enoate
CID 146606688
(3-amino-3-hydroxy-2-methylpentan-2-yl) prop-2-enoate
CID 87534109
(5-amino-5-methylhexan-3-yl) prop-2-enoate;ethyl hydrogen sulfate
CID 175031704
3,4-diethylhexan-3-yl prop-2-enoate
CID 175395988
(4-amino-2,3,3-trimethylbutan-2-yl) prop-2-enoate
CID 88722252
(4-ethyl-3-methylhexa-1,5-dien-3-yl) prop-2-enoate
CID 151459288
azane;2,2-dimethylpentane-3-sulfonic acid
CID 175150693
(3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl) prop-2-enoate
CID 139994874

Frequently Asked Questions

What is the IUPAC name of 4-amino-5,5-dimethyl-4-prop-2-enoyloxyhexane-3-sulfonic acid?
The IUPAC name of 4-amino-5,5-dimethyl-4-prop-2-enoyloxyhexane-3-sulfonic acid (CID 87506026) is 4-amino-5,5-dimethyl-4-prop-2-enoyloxyhexane-3-sulfonic acid.
What is the SMILES notation for 4-amino-5,5-dimethyl-4-prop-2-enoyloxyhexane-3-sulfonic acid?
The canonical SMILES for 4-amino-5,5-dimethyl-4-prop-2-enoyloxyhexane-3-sulfonic acid is C=CC(=O)OC(N)(C(CC)S(=O)(=O)O)C(C)(C)C.
What is the InChIKey of 4-amino-5,5-dimethyl-4-prop-2-enoyloxyhexane-3-sulfonic acid?
The InChIKey is FGZIIFZEUAXAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5S/c1-6-8(18(14,15)16)11(12,10(3,4)5)17-9(13)7-2/h7-8H,2,6,12H2,1,3-5H3,(H,14,15,16).
What are the key properties of 4-amino-5,5-dimethyl-4-prop-2-enoyloxyhexane-3-sulfonic acid?
4-amino-5,5-dimethyl-4-prop-2-enoyloxyhexane-3-sulfonic acid has a molecular weight of 279.36 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5,5-dimethyl-4-prop-2-enoyloxyhexane-3-sulfonic acid is sourced from PubChem (CID 87506026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).