2-ethyl-1-iodo-2-methylpropane-1,1,3-triol;tris(2-methylprop-2-enoic acid)

C18H31IO9 — CID 173277204

IUPAC2-ethyl-1-iodo-2-methylpropane-1,1,3-triol;tris(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.CCC(C)(CO)C(O)(O)I
InChIInChI=1S/C6H13IO3.3C4H6O2/c1-3-5(2,4-8)6(7,9)10;3*1-3(2)4(5)6/h8-10H,3-4H2,1-2H3;3*1H2,2H3,(H,5,6)
InChIKeyRCKHKTIQKQMWDO-UHFFFAOYSA-N
MW518.34 g/mol
LogP2.41
Rot. Bonds6

About 2-ethyl-1-iodo-2-methylpropane-1,1,3-triol;tris(2-methylprop-2-enoic acid)

2-ethyl-1-iodo-2-methylpropane-1,1,3-triol;tris(2-methylprop-2-enoic acid) (PubChem CID 173277204) has the molecular formula C18H31IO9 and a molecular weight of 518.34 g/mol. Its IUPAC name is 2-ethyl-1-iodo-2-methylpropane-1,1,3-triol;tris(2-methylprop-2-enoic acid).

Molecular Properties

Compound Name2-ethyl-1-iodo-2-methylpropane-1,1,3-triol;tris(2-methylprop-2-enoic acid)
PubChem CID173277204
Molecular FormulaC18H31IO9
Molecular Weight518.34 g/mol
Exact Mass518.10
IUPAC Name2-ethyl-1-iodo-2-methylpropane-1,1,3-triol;tris(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.CCC(C)(CO)C(O)(O)I
InChIInChI=1S/C6H13IO3.3C4H6O2/c1-3-5(2,4-8)6(7,9)10;3*1-3(2)4(5)6/h8-10H,3-4H2,1-2H3;3*1H2,2H3,(H,5,6)
InChIKeyRCKHKTIQKQMWDO-UHFFFAOYSA-N
XLogP2.41
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.34
LogP ≤ 52.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-iodo-2-methylpropane-1,1,3-triol;tris(2-methylprop-2-enoic acid)?
The IUPAC name of 2-ethyl-1-iodo-2-methylpropane-1,1,3-triol;tris(2-methylprop-2-enoic acid) (CID 173277204) is 2-ethyl-1-iodo-2-methylpropane-1,1,3-triol;tris(2-methylprop-2-enoic acid).
What is the SMILES notation for 2-ethyl-1-iodo-2-methylpropane-1,1,3-triol;tris(2-methylprop-2-enoic acid)?
The canonical SMILES for 2-ethyl-1-iodo-2-methylpropane-1,1,3-triol;tris(2-methylprop-2-enoic acid) is C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.CCC(C)(CO)C(O)(O)I.
What is the InChIKey of 2-ethyl-1-iodo-2-methylpropane-1,1,3-triol;tris(2-methylprop-2-enoic acid)?
The InChIKey is RCKHKTIQKQMWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13IO3.3C4H6O2/c1-3-5(2,4-8)6(7,9)10;3*1-3(2)4(5)6/h8-10H,3-4H2,1-2H3;3*1H2,2H3,(H,5,6).
What are the key properties of 2-ethyl-1-iodo-2-methylpropane-1,1,3-triol;tris(2-methylprop-2-enoic acid)?
2-ethyl-1-iodo-2-methylpropane-1,1,3-triol;tris(2-methylprop-2-enoic acid) has a molecular weight of 518.34 g/mol, XLogP of 2.41, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-iodo-2-methylpropane-1,1,3-triol;tris(2-methylprop-2-enoic acid) is sourced from PubChem (CID 173277204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).