methyl (E,2R,3R)-5-iodo-3-methoxy-2,4-dimethylpent-4-enoate

C9H15IO3 — CID 10957477

IUPACmethyl (E,2R,3R)-5-iodo-3-methoxy-2,4-dimethylpent-4-enoate
SMILESCOC(=O)[C@H](C)[C@@H](OC)/C(C)=C/I
InChIInChI=1S/C9H15IO3/c1-6(5-10)8(12-3)7(2)9(11)13-4/h5,7-8H,1-4H3/b6-5+/t7-,8+/m1/s1
InChIKeyWIRFDESWVRTOKH-KTERXBQFSA-N
MW298.12 g/mol
LogP2.15
Rot. Bonds4

About methyl (E,2R,3R)-5-iodo-3-methoxy-2,4-dimethylpent-4-enoate

methyl (E,2R,3R)-5-iodo-3-methoxy-2,4-dimethylpent-4-enoate (PubChem CID 10957477) has the molecular formula C9H15IO3 and a molecular weight of 298.12 g/mol. Its IUPAC name is methyl (E,2R,3R)-5-iodo-3-methoxy-2,4-dimethylpent-4-enoate.

Molecular Properties

Compound Namemethyl (E,2R,3R)-5-iodo-3-methoxy-2,4-dimethylpent-4-enoate
PubChem CID10957477
Molecular FormulaC9H15IO3
Molecular Weight298.12 g/mol
Exact Mass298.01
IUPAC Namemethyl (E,2R,3R)-5-iodo-3-methoxy-2,4-dimethylpent-4-enoate
SMILESCOC(=O)[C@H](C)[C@@H](OC)/C(C)=C/I
InChIInChI=1S/C9H15IO3/c1-6(5-10)8(12-3)7(2)9(11)13-4/h5,7-8H,1-4H3/b6-5+/t7-,8+/m1/s1
InChIKeyWIRFDESWVRTOKH-KTERXBQFSA-N
XLogP2.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.12
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E,2R,3R)-5-iodo-3-methoxy-2,4-dimethylpent-4-enoate?
The IUPAC name of methyl (E,2R,3R)-5-iodo-3-methoxy-2,4-dimethylpent-4-enoate (CID 10957477) is methyl (E,2R,3R)-5-iodo-3-methoxy-2,4-dimethylpent-4-enoate.
What is the SMILES notation for methyl (E,2R,3R)-5-iodo-3-methoxy-2,4-dimethylpent-4-enoate?
The canonical SMILES for methyl (E,2R,3R)-5-iodo-3-methoxy-2,4-dimethylpent-4-enoate is COC(=O)[C@H](C)[C@@H](OC)/C(C)=C/I.
What is the InChIKey of methyl (E,2R,3R)-5-iodo-3-methoxy-2,4-dimethylpent-4-enoate?
The InChIKey is WIRFDESWVRTOKH-KTERXBQFSA-N. The full InChI is InChI=1S/C9H15IO3/c1-6(5-10)8(12-3)7(2)9(11)13-4/h5,7-8H,1-4H3/b6-5+/t7-,8+/m1/s1.
What are the key properties of methyl (E,2R,3R)-5-iodo-3-methoxy-2,4-dimethylpent-4-enoate?
methyl (E,2R,3R)-5-iodo-3-methoxy-2,4-dimethylpent-4-enoate has a molecular weight of 298.12 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2R,3R)-5-iodo-3-methoxy-2,4-dimethylpent-4-enoate is sourced from PubChem (CID 10957477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).