methyl (3R,5S)-3-ethenyl-6-iodo-5-(methoxymethoxy)hexanoate

C11H19IO4 — CID 10991484

IUPACmethyl (3R,5S)-3-ethenyl-6-iodo-5-(methoxymethoxy)hexanoate
SMILESC=C[C@@H](CC(=O)OC)C[C@@H](CI)OCOC
InChIInChI=1S/C11H19IO4/c1-4-9(6-11(13)15-3)5-10(7-12)16-8-14-2/h4,9-10H,1,5-8H2,2-3H3/t9-,10+/m1/s1
InChIKeyGPDNTIPEPHGYTH-ZJUUUORDSA-N
MW342.17 g/mol
LogP2.17
Rot. Bonds9

About methyl (3R,5S)-3-ethenyl-6-iodo-5-(methoxymethoxy)hexanoate

methyl (3R,5S)-3-ethenyl-6-iodo-5-(methoxymethoxy)hexanoate (PubChem CID 10991484) has the molecular formula C11H19IO4 and a molecular weight of 342.17 g/mol. Its IUPAC name is methyl (3R,5S)-3-ethenyl-6-iodo-5-(methoxymethoxy)hexanoate.

Molecular Properties

Compound Namemethyl (3R,5S)-3-ethenyl-6-iodo-5-(methoxymethoxy)hexanoate
PubChem CID10991484
Molecular FormulaC11H19IO4
Molecular Weight342.17 g/mol
Exact Mass342.03
IUPAC Namemethyl (3R,5S)-3-ethenyl-6-iodo-5-(methoxymethoxy)hexanoate
SMILESC=C[C@@H](CC(=O)OC)C[C@@H](CI)OCOC
InChIInChI=1S/C11H19IO4/c1-4-9(6-11(13)15-3)5-10(7-12)16-8-14-2/h4,9-10H,1,5-8H2,2-3H3/t9-,10+/m1/s1
InChIKeyGPDNTIPEPHGYTH-ZJUUUORDSA-N
XLogP2.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (1R,2R,4S)-2-[(E)-2-iodoethenyl]-4-(methoxymethoxy)cyclopentane-1-carboxylate
CID 24813511
methyl (3R,5S)-3-ethenyl-6-hydroxy-5-(methoxymethoxy)hexanoate
CID 11009819

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S)-3-ethenyl-6-iodo-5-(methoxymethoxy)hexanoate?
The IUPAC name of methyl (3R,5S)-3-ethenyl-6-iodo-5-(methoxymethoxy)hexanoate (CID 10991484) is methyl (3R,5S)-3-ethenyl-6-iodo-5-(methoxymethoxy)hexanoate.
What is the SMILES notation for methyl (3R,5S)-3-ethenyl-6-iodo-5-(methoxymethoxy)hexanoate?
The canonical SMILES for methyl (3R,5S)-3-ethenyl-6-iodo-5-(methoxymethoxy)hexanoate is C=C[C@@H](CC(=O)OC)C[C@@H](CI)OCOC.
What is the InChIKey of methyl (3R,5S)-3-ethenyl-6-iodo-5-(methoxymethoxy)hexanoate?
The InChIKey is GPDNTIPEPHGYTH-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H19IO4/c1-4-9(6-11(13)15-3)5-10(7-12)16-8-14-2/h4,9-10H,1,5-8H2,2-3H3/t9-,10+/m1/s1.
What are the key properties of methyl (3R,5S)-3-ethenyl-6-iodo-5-(methoxymethoxy)hexanoate?
methyl (3R,5S)-3-ethenyl-6-iodo-5-(methoxymethoxy)hexanoate has a molecular weight of 342.17 g/mol, XLogP of 2.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5S)-3-ethenyl-6-iodo-5-(methoxymethoxy)hexanoate is sourced from PubChem (CID 10991484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).