iodomethyl (Z)-6-(3-formyloxiran-2-yl)hex-4-enoate

C10H13IO4 — CID 89111969

IUPACiodomethyl (Z)-6-(3-formyloxiran-2-yl)hex-4-enoate
SMILESO=CC1OC1C/C=C\CCC(=O)OCI
InChIInChI=1S/C10H13IO4/c11-7-14-10(13)5-3-1-2-4-8-9(6-12)15-8/h1-2,6,8-9H,3-5,7H2/b2-1-
InChIKeyORIZHFCOUDSQPX-UPHRSURJSA-N
MW324.11 g/mol
LogP1.61
Rot. Bonds7

About iodomethyl (Z)-6-(3-formyloxiran-2-yl)hex-4-enoate

iodomethyl (Z)-6-(3-formyloxiran-2-yl)hex-4-enoate (PubChem CID 89111969) has the molecular formula C10H13IO4 and a molecular weight of 324.11 g/mol. Its IUPAC name is iodomethyl (Z)-6-(3-formyloxiran-2-yl)hex-4-enoate.

Molecular Properties

Compound Nameiodomethyl (Z)-6-(3-formyloxiran-2-yl)hex-4-enoate
PubChem CID89111969
Molecular FormulaC10H13IO4
Molecular Weight324.11 g/mol
Exact Mass323.99
IUPAC Nameiodomethyl (Z)-6-(3-formyloxiran-2-yl)hex-4-enoate
SMILESO=CC1OC1C/C=C\CCC(=O)OCI
InChIInChI=1S/C10H13IO4/c11-7-14-10(13)5-3-1-2-4-8-9(6-12)15-8/h1-2,6,8-9H,3-5,7H2/b2-1-
InChIKeyORIZHFCOUDSQPX-UPHRSURJSA-N
XLogP1.61
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.11
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(Z)-6-(3-ethenyloxiran-2-yl)hex-4-enoic acid
CID 89260424
[(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate
CID 157005551
iodomethyl octadec-9-enoate
CID 175694552
[(2S)-3-dodecanoyloxy-2-hydroxypropyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate
CID 157002895
[(2R)-2-hydroxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] octadecanoate
CID 157004096
methyl 6-(3-formyloxiran-2-yl)hexanoate
CID 156679498
[(Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoyl]oxymethyl (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate
CID 88567199
trimethylsilyl (E)-8-oxooct-4-enoate
CID 23261458
[(3R)-3-methylpentyl] (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate
CID 162910210
15-[(2R,3R)-3-pent-2-enyloxiran-2-yl]pentadeca-4,7,10,12,14-pentaenoic acid
CID 90854616
ethyl 11-(3-pentyloxiran-2-yl)undec-9-enoate
CID 163075251
ethyl (Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoate
CID 163075252

Frequently Asked Questions

What is the IUPAC name of iodomethyl (Z)-6-(3-formyloxiran-2-yl)hex-4-enoate?
The IUPAC name of iodomethyl (Z)-6-(3-formyloxiran-2-yl)hex-4-enoate (CID 89111969) is iodomethyl (Z)-6-(3-formyloxiran-2-yl)hex-4-enoate.
What is the SMILES notation for iodomethyl (Z)-6-(3-formyloxiran-2-yl)hex-4-enoate?
The canonical SMILES for iodomethyl (Z)-6-(3-formyloxiran-2-yl)hex-4-enoate is O=CC1OC1C/C=C\CCC(=O)OCI.
What is the InChIKey of iodomethyl (Z)-6-(3-formyloxiran-2-yl)hex-4-enoate?
The InChIKey is ORIZHFCOUDSQPX-UPHRSURJSA-N. The full InChI is InChI=1S/C10H13IO4/c11-7-14-10(13)5-3-1-2-4-8-9(6-12)15-8/h1-2,6,8-9H,3-5,7H2/b2-1-.
What are the key properties of iodomethyl (Z)-6-(3-formyloxiran-2-yl)hex-4-enoate?
iodomethyl (Z)-6-(3-formyloxiran-2-yl)hex-4-enoate has a molecular weight of 324.11 g/mol, XLogP of 1.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethyl (Z)-6-(3-formyloxiran-2-yl)hex-4-enoate is sourced from PubChem (CID 89111969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).