methyl (3R,4E)-3-hydroxy-6-iodo-2,2,4-trimethylhepta-4,6-dienoate

C11H17IO3 — CID 71480975

IUPACmethyl (3R,4E)-3-hydroxy-6-iodo-2,2,4-trimethylhepta-4,6-dienoate
SMILESC=C(I)/C=C(\C)[C@@H](O)C(C)(C)C(=O)OC
InChIInChI=1S/C11H17IO3/c1-7(6-8(2)12)9(13)11(3,4)10(14)15-5/h6,9,13H,2H2,1,3-5H3/b7-6+/t9-/m1/s1
InChIKeyXUDMXXXUBYACCA-XCODYQFDSA-N
MW324.16 g/mol
LogP2.44
Rot. Bonds4

About methyl (3R,4E)-3-hydroxy-6-iodo-2,2,4-trimethylhepta-4,6-dienoate

methyl (3R,4E)-3-hydroxy-6-iodo-2,2,4-trimethylhepta-4,6-dienoate (PubChem CID 71480975) has the molecular formula C11H17IO3 and a molecular weight of 324.16 g/mol. Its IUPAC name is methyl (3R,4E)-3-hydroxy-6-iodo-2,2,4-trimethylhepta-4,6-dienoate.

Molecular Properties

Compound Namemethyl (3R,4E)-3-hydroxy-6-iodo-2,2,4-trimethylhepta-4,6-dienoate
PubChem CID71480975
Molecular FormulaC11H17IO3
Molecular Weight324.16 g/mol
Exact Mass324.02
IUPAC Namemethyl (3R,4E)-3-hydroxy-6-iodo-2,2,4-trimethylhepta-4,6-dienoate
SMILESC=C(I)/C=C(\C)[C@@H](O)C(C)(C)C(=O)OC
InChIInChI=1S/C11H17IO3/c1-7(6-8(2)12)9(13)11(3,4)10(14)15-5/h6,9,13H,2H2,1,3-5H3/b7-6+/t9-/m1/s1
InChIKeyXUDMXXXUBYACCA-XCODYQFDSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.16
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (3R,4E)-3-hydroxy-6-iodo-2,2,4-trimethylhepta-4,6-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 3-amino-2,2,4,4-tetramethylpentanedioate
CID 105489493
methyl 3-(hydroxyamino)-2,2,4,4-tetramethylpentanoate
CID 16658549
methyl (3S)-3-hydroxy-2,2-dimethyloctanoate
CID 101168876
dimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate
CID 11728609
methyl (3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2-dimethylpentanoate
CID 124629533
methyl 2,2,3,6,6-pentamethyl-5-oxoheptanoate
CID 10489549
dimethyl 2-iodo-2-methylpropanedioate
CID 23080719
methyl 3-(dimethylamino)-2,2,4,4-tetramethylpentanoate
CID 116910331
dimethyl 2-(1-aminoethyl)-2-methylpropanedioate
CID 154853473
methyl (3S,5R,7S)-3-hydroxy-2,2,5,7,8,8-hexamethylnonanoate
CID 126628564
methyl (3R,4Z,6Z,8E)-3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienoate
CID 14608607
methyl 2,2,3-trimethylheptanoate
CID 87200659

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4E)-3-hydroxy-6-iodo-2,2,4-trimethylhepta-4,6-dienoate?
The IUPAC name of methyl (3R,4E)-3-hydroxy-6-iodo-2,2,4-trimethylhepta-4,6-dienoate (CID 71480975) is methyl (3R,4E)-3-hydroxy-6-iodo-2,2,4-trimethylhepta-4,6-dienoate.
What is the SMILES notation for methyl (3R,4E)-3-hydroxy-6-iodo-2,2,4-trimethylhepta-4,6-dienoate?
The canonical SMILES for methyl (3R,4E)-3-hydroxy-6-iodo-2,2,4-trimethylhepta-4,6-dienoate is C=C(I)/C=C(\C)[C@@H](O)C(C)(C)C(=O)OC.
What is the InChIKey of methyl (3R,4E)-3-hydroxy-6-iodo-2,2,4-trimethylhepta-4,6-dienoate?
The InChIKey is XUDMXXXUBYACCA-XCODYQFDSA-N. The full InChI is InChI=1S/C11H17IO3/c1-7(6-8(2)12)9(13)11(3,4)10(14)15-5/h6,9,13H,2H2,1,3-5H3/b7-6+/t9-/m1/s1.
What are the key properties of methyl (3R,4E)-3-hydroxy-6-iodo-2,2,4-trimethylhepta-4,6-dienoate?
methyl (3R,4E)-3-hydroxy-6-iodo-2,2,4-trimethylhepta-4,6-dienoate has a molecular weight of 324.16 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4E)-3-hydroxy-6-iodo-2,2,4-trimethylhepta-4,6-dienoate is sourced from PubChem (CID 71480975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).