(2,3-dimethyl-5-prop-2-enoyloxypentan-2-yl) sulfate;ethylazanium

C12H25NO6S — CID 166071250

IUPAC(2,3-dimethyl-5-prop-2-enoyloxypentan-2-yl) sulfate;ethylazanium
SMILESC=CC(=O)OCCC(C)C(C)(C)OS(=O)(=O)[O-].CC[NH3+]
InChIInChI=1S/C10H18O6S.C2H7N/c1-5-9(11)15-7-6-8(2)10(3,4)16-17(12,13)14;1-2-3/h5,8H,1,6-7H2,2-4H3,(H,12,13,14);2-3H2,1H3
InChIKeyDEXFOIKNMFBDEH-UHFFFAOYSA-N
MW311.40 g/mol
LogP0.25
Rot. Bonds7

About (2,3-dimethyl-5-prop-2-enoyloxypentan-2-yl) sulfate;ethylazanium

(2,3-dimethyl-5-prop-2-enoyloxypentan-2-yl) sulfate;ethylazanium (PubChem CID 166071250) has the molecular formula C12H25NO6S and a molecular weight of 311.40 g/mol. Its IUPAC name is (2,3-dimethyl-5-prop-2-enoyloxypentan-2-yl) sulfate;ethylazanium.

Molecular Properties

Compound Name(2,3-dimethyl-5-prop-2-enoyloxypentan-2-yl) sulfate;ethylazanium
PubChem CID166071250
Molecular FormulaC12H25NO6S
Molecular Weight311.40 g/mol
Exact Mass311.14
IUPAC Name(2,3-dimethyl-5-prop-2-enoyloxypentan-2-yl) sulfate;ethylazanium
SMILESC=CC(=O)OCCC(C)C(C)(C)OS(=O)(=O)[O-].CC[NH3+]
InChIInChI=1S/C10H18O6S.C2H7N/c1-5-9(11)15-7-6-8(2)10(3,4)16-17(12,13)14;1-2-3/h5,8H,1,6-7H2,2-4H3,(H,12,13,14);2-3H2,1H3
InChIKeyDEXFOIKNMFBDEH-UHFFFAOYSA-N
XLogP0.25
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 50.25
H-Bond Donors ≤ 51
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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

(3,4-dimethyl-4-sulfooxyhexyl) prop-2-enoate
CID 141071680
3,4,4-trimethylpentyl prop-2-enoate
CID 151450744
azanium (2-methyl-5-prop-2-enoyloxypentan-2-yl) sulfate
CID 141149083
ethyl 2-methyl-4-prop-2-enoyloxybutanoate
CID 59157368
3-(2-prop-2-enoyloxyethyl)hexyl prop-2-enoate
CID 19016961
3-prop-2-enoyloxypropane-1,1-disulfonic acid
CID 87960716
3-hydroxybutyl prop-2-enoate;2-methyloxirane
CID 174813594
(3,3,4-trimethyl-4-sulfooxyhexyl) prop-2-enoate
CID 141247539
2-hydroxyethyl prop-2-enoate sulfate
CID 20566072
potassium 3-prop-2-enoyloxypropane-1-sulfonate
CID 23663682
N,N-di(propan-2-yl)propan-2-amine;propyl prop-2-enoate
CID 146373089
3-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162118365

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethyl-5-prop-2-enoyloxypentan-2-yl) sulfate;ethylazanium?
The IUPAC name of (2,3-dimethyl-5-prop-2-enoyloxypentan-2-yl) sulfate;ethylazanium (CID 166071250) is (2,3-dimethyl-5-prop-2-enoyloxypentan-2-yl) sulfate;ethylazanium.
What is the SMILES notation for (2,3-dimethyl-5-prop-2-enoyloxypentan-2-yl) sulfate;ethylazanium?
The canonical SMILES for (2,3-dimethyl-5-prop-2-enoyloxypentan-2-yl) sulfate;ethylazanium is C=CC(=O)OCCC(C)C(C)(C)OS(=O)(=O)[O-].CC[NH3+].
What is the InChIKey of (2,3-dimethyl-5-prop-2-enoyloxypentan-2-yl) sulfate;ethylazanium?
The InChIKey is DEXFOIKNMFBDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O6S.C2H7N/c1-5-9(11)15-7-6-8(2)10(3,4)16-17(12,13)14;1-2-3/h5,8H,1,6-7H2,2-4H3,(H,12,13,14);2-3H2,1H3.
What are the key properties of (2,3-dimethyl-5-prop-2-enoyloxypentan-2-yl) sulfate;ethylazanium?
(2,3-dimethyl-5-prop-2-enoyloxypentan-2-yl) sulfate;ethylazanium has a molecular weight of 311.40 g/mol, XLogP of 0.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-5-prop-2-enoyloxypentan-2-yl) sulfate;ethylazanium is sourced from PubChem (CID 166071250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).