ethyl (2E)-3-hydroxy-2-(iodomethylidene)-4-methylpent-4-enoate

C9H13IO3 — CID 45275516

IUPACethyl (2E)-3-hydroxy-2-(iodomethylidene)-4-methylpent-4-enoate
SMILESC=C(C)C(O)/C(=C\I)C(=O)OCC
InChIInChI=1S/C9H13IO3/c1-4-13-9(12)7(5-10)8(11)6(2)3/h5,8,11H,2,4H2,1,3H3/b7-5+
InChIKeyBVXRRKZFLVCUDO-FNORWQNLSA-N
MW296.10 g/mol
LogP1.81
Rot. Bonds4

About ethyl (2E)-3-hydroxy-2-(iodomethylidene)-4-methylpent-4-enoate

ethyl (2E)-3-hydroxy-2-(iodomethylidene)-4-methylpent-4-enoate (PubChem CID 45275516) has the molecular formula C9H13IO3 and a molecular weight of 296.10 g/mol. Its IUPAC name is ethyl (2E)-3-hydroxy-2-(iodomethylidene)-4-methylpent-4-enoate.

Molecular Properties

Compound Nameethyl (2E)-3-hydroxy-2-(iodomethylidene)-4-methylpent-4-enoate
PubChem CID45275516
Molecular FormulaC9H13IO3
Molecular Weight296.10 g/mol
Exact Mass295.99
IUPAC Nameethyl (2E)-3-hydroxy-2-(iodomethylidene)-4-methylpent-4-enoate
SMILESC=C(C)C(O)/C(=C\I)C(=O)OCC
InChIInChI=1S/C9H13IO3/c1-4-13-9(12)7(5-10)8(11)6(2)3/h5,8,11H,2,4H2,1,3H3/b7-5+
InChIKeyBVXRRKZFLVCUDO-FNORWQNLSA-N
XLogP1.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.10
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-3-hydroxy-2-(iodomethylidene)-4-methylpent-4-enoate?
The IUPAC name of ethyl (2E)-3-hydroxy-2-(iodomethylidene)-4-methylpent-4-enoate (CID 45275516) is ethyl (2E)-3-hydroxy-2-(iodomethylidene)-4-methylpent-4-enoate.
What is the SMILES notation for ethyl (2E)-3-hydroxy-2-(iodomethylidene)-4-methylpent-4-enoate?
The canonical SMILES for ethyl (2E)-3-hydroxy-2-(iodomethylidene)-4-methylpent-4-enoate is C=C(C)C(O)/C(=C\I)C(=O)OCC.
What is the InChIKey of ethyl (2E)-3-hydroxy-2-(iodomethylidene)-4-methylpent-4-enoate?
The InChIKey is BVXRRKZFLVCUDO-FNORWQNLSA-N. The full InChI is InChI=1S/C9H13IO3/c1-4-13-9(12)7(5-10)8(11)6(2)3/h5,8,11H,2,4H2,1,3H3/b7-5+.
What are the key properties of ethyl (2E)-3-hydroxy-2-(iodomethylidene)-4-methylpent-4-enoate?
ethyl (2E)-3-hydroxy-2-(iodomethylidene)-4-methylpent-4-enoate has a molecular weight of 296.10 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-3-hydroxy-2-(iodomethylidene)-4-methylpent-4-enoate is sourced from PubChem (CID 45275516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).