formyl prop-2-enoate;2-hydroxyethyl(trimethyl)azanium;iodide

C9H18INO4 — CID 174772231

IUPACformyl prop-2-enoate;2-hydroxyethyl(trimethyl)azanium;iodide
SMILESC=CC(=O)OC=O.C[N+](C)(C)CCO.[I-]
InChIInChI=1S/C5H14NO.C4H4O3.HI/c1-6(2,3)4-5-7;1-2-4(6)7-3-5;/h7H,4-5H2,1-3H3;2-3H,1H2;1H/q+1;;/p-1
InChIKeySSJZNQIVNCCXKT-UHFFFAOYSA-M
MW331.15 g/mol
LogP-3.44
Rot. Bonds4

About formyl prop-2-enoate;2-hydroxyethyl(trimethyl)azanium;iodide

formyl prop-2-enoate;2-hydroxyethyl(trimethyl)azanium;iodide (PubChem CID 174772231) has the molecular formula C9H18INO4 and a molecular weight of 331.15 g/mol. Its IUPAC name is formyl prop-2-enoate;2-hydroxyethyl(trimethyl)azanium;iodide.

Molecular Properties

Compound Nameformyl prop-2-enoate;2-hydroxyethyl(trimethyl)azanium;iodide
PubChem CID174772231
Molecular FormulaC9H18INO4
Molecular Weight331.15 g/mol
Exact Mass331.03
IUPAC Nameformyl prop-2-enoate;2-hydroxyethyl(trimethyl)azanium;iodide
SMILESC=CC(=O)OC=O.C[N+](C)(C)CCO.[I-]
InChIInChI=1S/C5H14NO.C4H4O3.HI/c1-6(2,3)4-5-7;1-2-4(6)7-3-5;/h7H,4-5H2,1-3H3;2-3H,1H2;1H/q+1;;/p-1
InChIKeySSJZNQIVNCCXKT-UHFFFAOYSA-M
XLogP-3.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.15
LogP ≤ 5-3.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl(trimethyl)azanium;molecular oxygen
CID 87859014
2-hydroxyethyl-methyl-prop-2-enoyloxy-propylazanium
CID 175241637
bis(2-hydroxyethyl(trimethyl)azanium);carbonate
CID 11701720
2-hydroxyethyl(trimethyl)azanium;1-phosphonooxybutan-2-yl prop-2-enoate
CID 174737984
barium(2+);2-hydroxyethyl(trimethyl)azanium
CID 88662937
deuteride;tetrakis(2-hydroxyethyl(trimethyl)azanium)
CID 141334455
2-hydroxyethyl(trimethyl)azanium;hydroxylamine
CID 86628599
selanium 2-hydroxyethyl(trimethyl)azanium
CID 57348093
copper 2-hydroxyethyl(trimethyl)azanium
CID 89239745
2-hydroxyethyl(trimethyl)azanium;urea;hydroxide
CID 175396514
2-hydroxyethyl(trimethyl)azanium;methyl carbonochloridate
CID 174918348
trimethyl(8-prop-2-enoyloxyoctyl)azanium
CID 10060306

Frequently Asked Questions

What is the IUPAC name of formyl prop-2-enoate;2-hydroxyethyl(trimethyl)azanium;iodide?
The IUPAC name of formyl prop-2-enoate;2-hydroxyethyl(trimethyl)azanium;iodide (CID 174772231) is formyl prop-2-enoate;2-hydroxyethyl(trimethyl)azanium;iodide.
What is the SMILES notation for formyl prop-2-enoate;2-hydroxyethyl(trimethyl)azanium;iodide?
The canonical SMILES for formyl prop-2-enoate;2-hydroxyethyl(trimethyl)azanium;iodide is C=CC(=O)OC=O.C[N+](C)(C)CCO.[I-].
What is the InChIKey of formyl prop-2-enoate;2-hydroxyethyl(trimethyl)azanium;iodide?
The InChIKey is SSJZNQIVNCCXKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H14NO.C4H4O3.HI/c1-6(2,3)4-5-7;1-2-4(6)7-3-5;/h7H,4-5H2,1-3H3;2-3H,1H2;1H/q+1;;/p-1.
What are the key properties of formyl prop-2-enoate;2-hydroxyethyl(trimethyl)azanium;iodide?
formyl prop-2-enoate;2-hydroxyethyl(trimethyl)azanium;iodide has a molecular weight of 331.15 g/mol, XLogP of -3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formyl prop-2-enoate;2-hydroxyethyl(trimethyl)azanium;iodide is sourced from PubChem (CID 174772231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).