methyl (2Z)-3-hydroxy-2-(iodomethylidene)-4-methylpentanoate

C8H13IO3 — CID 10869806

IUPACmethyl (2Z)-3-hydroxy-2-(iodomethylidene)-4-methylpentanoate
SMILESCOC(=O)/C(=C\I)C(O)C(C)C
InChIInChI=1S/C8H13IO3/c1-5(2)7(10)6(4-9)8(11)12-3/h4-5,7,10H,1-3H3/b6-4-
InChIKeyCCDRQUJALLVPDX-XQRVVYSFSA-N
MW284.09 g/mol
LogP1.50
Rot. Bonds3

About methyl (2Z)-3-hydroxy-2-(iodomethylidene)-4-methylpentanoate

methyl (2Z)-3-hydroxy-2-(iodomethylidene)-4-methylpentanoate (PubChem CID 10869806) has the molecular formula C8H13IO3 and a molecular weight of 284.09 g/mol. Its IUPAC name is methyl (2Z)-3-hydroxy-2-(iodomethylidene)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2Z)-3-hydroxy-2-(iodomethylidene)-4-methylpentanoate
PubChem CID10869806
Molecular FormulaC8H13IO3
Molecular Weight284.09 g/mol
Exact Mass283.99
IUPAC Namemethyl (2Z)-3-hydroxy-2-(iodomethylidene)-4-methylpentanoate
SMILESCOC(=O)/C(=C\I)C(O)C(C)C
InChIInChI=1S/C8H13IO3/c1-5(2)7(10)6(4-9)8(11)12-3/h4-5,7,10H,1-3H3/b6-4-
InChIKeyCCDRQUJALLVPDX-XQRVVYSFSA-N
XLogP1.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.09
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 methyl (2Z)-3-hydroxy-2-(iodomethylidene)-4-methylpentanoate?
The IUPAC name of methyl (2Z)-3-hydroxy-2-(iodomethylidene)-4-methylpentanoate (CID 10869806) is methyl (2Z)-3-hydroxy-2-(iodomethylidene)-4-methylpentanoate.
What is the SMILES notation for methyl (2Z)-3-hydroxy-2-(iodomethylidene)-4-methylpentanoate?
The canonical SMILES for methyl (2Z)-3-hydroxy-2-(iodomethylidene)-4-methylpentanoate is COC(=O)/C(=C\I)C(O)C(C)C.
What is the InChIKey of methyl (2Z)-3-hydroxy-2-(iodomethylidene)-4-methylpentanoate?
The InChIKey is CCDRQUJALLVPDX-XQRVVYSFSA-N. The full InChI is InChI=1S/C8H13IO3/c1-5(2)7(10)6(4-9)8(11)12-3/h4-5,7,10H,1-3H3/b6-4-.
What are the key properties of methyl (2Z)-3-hydroxy-2-(iodomethylidene)-4-methylpentanoate?
methyl (2Z)-3-hydroxy-2-(iodomethylidene)-4-methylpentanoate has a molecular weight of 284.09 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-3-hydroxy-2-(iodomethylidene)-4-methylpentanoate is sourced from PubChem (CID 10869806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).