methyl (Z)-13-iodotridec-9-en-12-ynoate

C14H21IO2 — CID 175669028

IUPACmethyl (Z)-13-iodotridec-9-en-12-ynoate
SMILESCOC(=O)CCCCCCC/C=C\CC#CI
InChIInChI=1S/C14H21IO2/c1-17-14(16)12-10-8-6-4-2-3-5-7-9-11-13-15/h5,7H,2-4,6,8-10,12H2,1H3/b7-5-
InChIKeyNXKAIWRFEGTDGH-ALCCZGGFSA-N
MW348.22 g/mol
LogP4.23
Rot. Bonds9

About methyl (Z)-13-iodotridec-9-en-12-ynoate

methyl (Z)-13-iodotridec-9-en-12-ynoate (PubChem CID 175669028) has the molecular formula C14H21IO2 and a molecular weight of 348.22 g/mol. Its IUPAC name is methyl (Z)-13-iodotridec-9-en-12-ynoate.

Molecular Properties

Compound Namemethyl (Z)-13-iodotridec-9-en-12-ynoate
PubChem CID175669028
Molecular FormulaC14H21IO2
Molecular Weight348.22 g/mol
Exact Mass348.06
IUPAC Namemethyl (Z)-13-iodotridec-9-en-12-ynoate
SMILESCOC(=O)CCCCCCC/C=C\CC#CI
InChIInChI=1S/C14H21IO2/c1-17-14(16)12-10-8-6-4-2-3-5-7-9-11-13-15/h5,7H,2-4,6,8-10,12H2,1H3/b7-5-
InChIKeyNXKAIWRFEGTDGH-ALCCZGGFSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-triacont-15-enedioate
CID 10767955
methyl 13-trimethylsilyltridec-9-en-12-ynoate
CID 71357815
methyl (E)-11-iodoundec-10-enoate
CID 12653836
methyl (E)-19-iodononadec-18-enoate
CID 13463205
methyl 16-iodohexadec-11-enoate
CID 123758185
dimethyl (E)-hexacos-3-enedioate
CID 118195406
methyl (E)-hexadec-11-enoate
CID 5364696
(Z)-16-methoxy-16-oxohexadec-7-enoic acid
CID 156891963
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440
methyl (Z)-octadec-15-enoate
CID 12963319
methyl (E)-octadec-12-enoate
CID 5364503

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-13-iodotridec-9-en-12-ynoate?
The IUPAC name of methyl (Z)-13-iodotridec-9-en-12-ynoate (CID 175669028) is methyl (Z)-13-iodotridec-9-en-12-ynoate.
What is the SMILES notation for methyl (Z)-13-iodotridec-9-en-12-ynoate?
The canonical SMILES for methyl (Z)-13-iodotridec-9-en-12-ynoate is COC(=O)CCCCCCC/C=C\CC#CI.
What is the InChIKey of methyl (Z)-13-iodotridec-9-en-12-ynoate?
The InChIKey is NXKAIWRFEGTDGH-ALCCZGGFSA-N. The full InChI is InChI=1S/C14H21IO2/c1-17-14(16)12-10-8-6-4-2-3-5-7-9-11-13-15/h5,7H,2-4,6,8-10,12H2,1H3/b7-5-.
What are the key properties of methyl (Z)-13-iodotridec-9-en-12-ynoate?
methyl (Z)-13-iodotridec-9-en-12-ynoate has a molecular weight of 348.22 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-13-iodotridec-9-en-12-ynoate is sourced from PubChem (CID 175669028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).