methyl (2E,4S,5E)-6-iodo-2,4-dimethylhexa-2,5-dienoate

C9H13IO2 — CID 11975139

IUPACmethyl (2E,4S,5E)-6-iodo-2,4-dimethylhexa-2,5-dienoate
SMILESCOC(=O)/C(C)=C/[C@H](C)/C=C/I
InChIInChI=1S/C9H13IO2/c1-7(4-5-10)6-8(2)9(11)12-3/h4-7H,1-3H3/b5-4+,8-6+/t7-/m1/s1
InChIKeyGCHCJWGYDGNXAE-WQZXFIIASA-N
MW280.11 g/mol
LogP2.69
Rot. Bonds3

About methyl (2E,4S,5E)-6-iodo-2,4-dimethylhexa-2,5-dienoate

methyl (2E,4S,5E)-6-iodo-2,4-dimethylhexa-2,5-dienoate (PubChem CID 11975139) has the molecular formula C9H13IO2 and a molecular weight of 280.11 g/mol. Its IUPAC name is methyl (2E,4S,5E)-6-iodo-2,4-dimethylhexa-2,5-dienoate.

Molecular Properties

Compound Namemethyl (2E,4S,5E)-6-iodo-2,4-dimethylhexa-2,5-dienoate
PubChem CID11975139
Molecular FormulaC9H13IO2
Molecular Weight280.11 g/mol
Exact Mass280.00
IUPAC Namemethyl (2E,4S,5E)-6-iodo-2,4-dimethylhexa-2,5-dienoate
SMILESCOC(=O)/C(C)=C/[C@H](C)/C=C/I
InChIInChI=1S/C9H13IO2/c1-7(4-5-10)6-8(2)9(11)12-3/h4-7H,1-3H3/b5-4+,8-6+/t7-/m1/s1
InChIKeyGCHCJWGYDGNXAE-WQZXFIIASA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.11
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-chloro-2-methylprop-2-enoate
CID 54075272
methyl (E)-3-chloro-2-methylprop-2-enoate
CID 12586999
methyl 4,8-dihydroxy-2-methylnon-2-enoate
CID 173440070
methyl (E,4R,5R,6R,7S)-5,7-diacetyloxy-2,4,6,8-tetramethylnon-2-enoate
CID 102179842
methyl (E,4R,5S,6R)-5-hydroxy-2,4,6-trimethylnon-2-enoate
CID 102179839
methyl (2E)-2,5-dimethylhexa-2,4-dienoate
CID 12700317
methyl (Z)-3-fluoro-2-methylprop-2-enoate
CID 12587009
methyl (E)-2-bromo-4-methylpent-2-enoate
CID 102238346
methyl (Z)-2-acetyl-4-methylpent-2-enoate
CID 23247156
dimethyl 2-methylbut-2-enedioate
CID 12045
ethyl (E,4S)-2,4-dimethyl-5-oxopent-2-enoate
CID 53392007
CID 87704486
CID 87704486

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4S,5E)-6-iodo-2,4-dimethylhexa-2,5-dienoate?
The IUPAC name of methyl (2E,4S,5E)-6-iodo-2,4-dimethylhexa-2,5-dienoate (CID 11975139) is methyl (2E,4S,5E)-6-iodo-2,4-dimethylhexa-2,5-dienoate.
What is the SMILES notation for methyl (2E,4S,5E)-6-iodo-2,4-dimethylhexa-2,5-dienoate?
The canonical SMILES for methyl (2E,4S,5E)-6-iodo-2,4-dimethylhexa-2,5-dienoate is COC(=O)/C(C)=C/[C@H](C)/C=C/I.
What is the InChIKey of methyl (2E,4S,5E)-6-iodo-2,4-dimethylhexa-2,5-dienoate?
The InChIKey is GCHCJWGYDGNXAE-WQZXFIIASA-N. The full InChI is InChI=1S/C9H13IO2/c1-7(4-5-10)6-8(2)9(11)12-3/h4-7H,1-3H3/b5-4+,8-6+/t7-/m1/s1.
What are the key properties of methyl (2E,4S,5E)-6-iodo-2,4-dimethylhexa-2,5-dienoate?
methyl (2E,4S,5E)-6-iodo-2,4-dimethylhexa-2,5-dienoate has a molecular weight of 280.11 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4S,5E)-6-iodo-2,4-dimethylhexa-2,5-dienoate is sourced from PubChem (CID 11975139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).