ethyl (2Z)-3-hydroxy-2-(iodomethylidene)-3-methylbutanoate;ethyl prop-2-ynoate;molecular iodine;propan-2-one

C16H25I3O6 — CID 159794619

IUPACethyl (2Z)-3-hydroxy-2-(iodomethylidene)-3-methylbutanoate;ethyl prop-2-ynoate;molecular iodine;propan-2-one
SMILESC#CC(=O)OCC.CC(C)=O.CCOC(=O)/C(=C\I)C(C)(C)O.II
InChIInChI=1S/C8H13IO3.C5H6O2.C3H6O.I2/c1-4-12-7(10)6(5-9)8(2,3)11;1-3-5(6)7-4-2;1-3(2)4;1-2/h5,11H,4H2,1-3H3;1H,4H2,2H3;1-2H3;/b6-5+;;;
InChIKeyNIZWARPIWLQTRH-FWMLTEASSA-N
MW694.08 g/mol
LogP4.19
Rot. Bonds4

About ethyl (2Z)-3-hydroxy-2-(iodomethylidene)-3-methylbutanoate;ethyl prop-2-ynoate;molecular iodine;propan-2-one

ethyl (2Z)-3-hydroxy-2-(iodomethylidene)-3-methylbutanoate;ethyl prop-2-ynoate;molecular iodine;propan-2-one (PubChem CID 159794619) has the molecular formula C16H25I3O6 and a molecular weight of 694.08 g/mol. Its IUPAC name is ethyl (2Z)-3-hydroxy-2-(iodomethylidene)-3-methylbutanoate;ethyl prop-2-ynoate;molecular iodine;propan-2-one.

Molecular Properties

Compound Nameethyl (2Z)-3-hydroxy-2-(iodomethylidene)-3-methylbutanoate;ethyl prop-2-ynoate;molecular iodine;propan-2-one
PubChem CID159794619
Molecular FormulaC16H25I3O6
Molecular Weight694.08 g/mol
Exact Mass693.88
IUPAC Nameethyl (2Z)-3-hydroxy-2-(iodomethylidene)-3-methylbutanoate;ethyl prop-2-ynoate;molecular iodine;propan-2-one
SMILESC#CC(=O)OCC.CC(C)=O.CCOC(=O)/C(=C\I)C(C)(C)O.II
InChIInChI=1S/C8H13IO3.C5H6O2.C3H6O.I2/c1-4-12-7(10)6(5-9)8(2,3)11;1-3-5(6)7-4-2;1-3(2)4;1-2/h5,11H,4H2,1-3H3;1H,4H2,2H3;1-2H3;/b6-5+;;;
InChIKeyNIZWARPIWLQTRH-FWMLTEASSA-N
XLogP4.19
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.08
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl prop-2-ynoate
CID 12182
ethyl prop-2-ynoate;propanoic acid
CID 175189820
ethyl 2-tert-butylpent-2-enoate
CID 174841205
ethyl (E)-2-ethynylbut-2-enoate
CID 5365511
diethyl 2-but-3-yn-2-ylidenepropanedioate
CID 59650926
(2,2-dimethyl-3-prop-2-ynoyloxypropyl) prop-2-ynoate
CID 10976681
ethyl 4-hydroxy-4-methylpent-2-ynoate
CID 11228926
ethyl (2E,4E)-2-methylhepta-2,4-dien-6-ynoate
CID 11816044
ethyl 5,5-dimethyl-4-oxohex-2-ynoate
CID 71445796
iodomethyl prop-2-ynoate
CID 89038974
ethyl 2,4,4-trimethylhept-2-enoate
CID 163813767
azane;ethyl 2,4,4-trimethylpent-2-enoate
CID 175378002

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-3-hydroxy-2-(iodomethylidene)-3-methylbutanoate;ethyl prop-2-ynoate;molecular iodine;propan-2-one?
The IUPAC name of ethyl (2Z)-3-hydroxy-2-(iodomethylidene)-3-methylbutanoate;ethyl prop-2-ynoate;molecular iodine;propan-2-one (CID 159794619) is ethyl (2Z)-3-hydroxy-2-(iodomethylidene)-3-methylbutanoate;ethyl prop-2-ynoate;molecular iodine;propan-2-one.
What is the SMILES notation for ethyl (2Z)-3-hydroxy-2-(iodomethylidene)-3-methylbutanoate;ethyl prop-2-ynoate;molecular iodine;propan-2-one?
The canonical SMILES for ethyl (2Z)-3-hydroxy-2-(iodomethylidene)-3-methylbutanoate;ethyl prop-2-ynoate;molecular iodine;propan-2-one is C#CC(=O)OCC.CC(C)=O.CCOC(=O)/C(=C\I)C(C)(C)O.II.
What is the InChIKey of ethyl (2Z)-3-hydroxy-2-(iodomethylidene)-3-methylbutanoate;ethyl prop-2-ynoate;molecular iodine;propan-2-one?
The InChIKey is NIZWARPIWLQTRH-FWMLTEASSA-N. The full InChI is InChI=1S/C8H13IO3.C5H6O2.C3H6O.I2/c1-4-12-7(10)6(5-9)8(2,3)11;1-3-5(6)7-4-2;1-3(2)4;1-2/h5,11H,4H2,1-3H3;1H,4H2,2H3;1-2H3;/b6-5+;;;.
What are the key properties of ethyl (2Z)-3-hydroxy-2-(iodomethylidene)-3-methylbutanoate;ethyl prop-2-ynoate;molecular iodine;propan-2-one?
ethyl (2Z)-3-hydroxy-2-(iodomethylidene)-3-methylbutanoate;ethyl prop-2-ynoate;molecular iodine;propan-2-one has a molecular weight of 694.08 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-3-hydroxy-2-(iodomethylidene)-3-methylbutanoate;ethyl prop-2-ynoate;molecular iodine;propan-2-one is sourced from PubChem (CID 159794619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).