(5-amino-5-methylhexan-3-yl) prop-2-enoate;ethyl hydrogen sulfate

C12H25NO6S — CID 175031704

IUPAC(5-amino-5-methylhexan-3-yl) prop-2-enoate;ethyl hydrogen sulfate
SMILESC=CC(=O)OC(CC)CC(C)(C)N.CCOS(=O)(=O)O
InChIInChI=1S/C10H19NO2.C2H6O4S/c1-5-8(7-10(3,4)11)13-9(12)6-2;1-2-6-7(3,4)5/h6,8H,2,5,7,11H2,1,3-4H3;2H2,1H3,(H,3,4,5)
InChIKeyPFFBBOZWNMHLNI-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.45
Rot. Bonds7

About (5-amino-5-methylhexan-3-yl) prop-2-enoate;ethyl hydrogen sulfate

(5-amino-5-methylhexan-3-yl) prop-2-enoate;ethyl hydrogen sulfate (PubChem CID 175031704) has the molecular formula C12H25NO6S and a molecular weight of 311.40 g/mol. Its IUPAC name is (5-amino-5-methylhexan-3-yl) prop-2-enoate;ethyl hydrogen sulfate.

Molecular Properties

Compound Name(5-amino-5-methylhexan-3-yl) prop-2-enoate;ethyl hydrogen sulfate
PubChem CID175031704
Molecular FormulaC12H25NO6S
Molecular Weight311.40 g/mol
Exact Mass311.14
IUPAC Name(5-amino-5-methylhexan-3-yl) prop-2-enoate;ethyl hydrogen sulfate
SMILESC=CC(=O)OC(CC)CC(C)(C)N.CCOS(=O)(=O)O
InChIInChI=1S/C10H19NO2.C2H6O4S/c1-5-8(7-10(3,4)11)13-9(12)6-2;1-2-6-7(3,4)5/h6,8H,2,5,7,11H2,1,3-4H3;2H2,1H3,(H,3,4,5)
InChIKeyPFFBBOZWNMHLNI-UHFFFAOYSA-N
XLogP1.45
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-amino-2-methylheptan-4-yl) prop-2-enoate
CID 175405204
[5-(hydroxymethyl)-5-methylheptan-3-yl] prop-2-enoate
CID 89117261
1-(dimethylamino)ethyl prop-2-enoate;ethyl hydrogen sulfate
CID 174549517
(5-hydroxy-7-prop-2-enoyloxy-5-propylnonan-3-yl) prop-2-enoate
CID 173131238
2-aminoethyl prop-2-enoate;ethyl hydrogen sulfate
CID 174928512
4-prop-2-enoyloxyhexane-1-sulfonic acid
CID 154020231
(4-amino-4-ethylhexan-2-yl) prop-2-enoate
CID 175405192
ethyl hydrogen sulfate
CID 6004
1-cyanobutan-2-yl prop-2-enoate
CID 57224639
[(3S)-octan-3-yl] prop-2-enoate
CID 93001261
[2-methyl-3-prop-2-enoyloxy-2-(1-prop-2-enoyloxyethyl)butanoyl]oxymethanesulfonic acid
CID 141499151
4-amino-5,5-dimethyl-4-prop-2-enoyloxyhexane-3-sulfonic acid
CID 87506026

Frequently Asked Questions

What is the IUPAC name of (5-amino-5-methylhexan-3-yl) prop-2-enoate;ethyl hydrogen sulfate?
The IUPAC name of (5-amino-5-methylhexan-3-yl) prop-2-enoate;ethyl hydrogen sulfate (CID 175031704) is (5-amino-5-methylhexan-3-yl) prop-2-enoate;ethyl hydrogen sulfate.
What is the SMILES notation for (5-amino-5-methylhexan-3-yl) prop-2-enoate;ethyl hydrogen sulfate?
The canonical SMILES for (5-amino-5-methylhexan-3-yl) prop-2-enoate;ethyl hydrogen sulfate is C=CC(=O)OC(CC)CC(C)(C)N.CCOS(=O)(=O)O.
What is the InChIKey of (5-amino-5-methylhexan-3-yl) prop-2-enoate;ethyl hydrogen sulfate?
The InChIKey is PFFBBOZWNMHLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2.C2H6O4S/c1-5-8(7-10(3,4)11)13-9(12)6-2;1-2-6-7(3,4)5/h6,8H,2,5,7,11H2,1,3-4H3;2H2,1H3,(H,3,4,5).
What are the key properties of (5-amino-5-methylhexan-3-yl) prop-2-enoate;ethyl hydrogen sulfate?
(5-amino-5-methylhexan-3-yl) prop-2-enoate;ethyl hydrogen sulfate has a molecular weight of 311.40 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-5-methylhexan-3-yl) prop-2-enoate;ethyl hydrogen sulfate is sourced from PubChem (CID 175031704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).