methyl 16-iodohexadec-11-enoate

C17H31IO2 — CID 123758185

IUPACmethyl 16-iodohexadec-11-enoate
SMILESCOC(=O)CCCCCCCCCC=CCCCCI
InChIInChI=1S/C17H31IO2/c1-20-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18/h6,8H,2-5,7,9-16H2,1H3
InChIKeyMCDKDDRHEBZNOZ-UHFFFAOYSA-N
MW394.34 g/mol
LogP5.83
Rot. Bonds14

About methyl 16-iodohexadec-11-enoate

methyl 16-iodohexadec-11-enoate (PubChem CID 123758185) has the molecular formula C17H31IO2 and a molecular weight of 394.34 g/mol. Its IUPAC name is methyl 16-iodohexadec-11-enoate.

Molecular Properties

Compound Namemethyl 16-iodohexadec-11-enoate
PubChem CID123758185
Molecular FormulaC17H31IO2
Molecular Weight394.34 g/mol
Exact Mass394.14
IUPAC Namemethyl 16-iodohexadec-11-enoate
SMILESCOC(=O)CCCCCCCCCC=CCCCCI
InChIInChI=1S/C17H31IO2/c1-20-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18/h6,8H,2-5,7,9-16H2,1H3
InChIKeyMCDKDDRHEBZNOZ-UHFFFAOYSA-N
XLogP5.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.34
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-triacont-15-enedioate
CID 10767955
methyl 10-iododecanoate
CID 11758755
methyl (E)-11-iodoundec-10-enoate
CID 12653836
methyl (E)-19-iodononadec-18-enoate
CID 13463205
dimethyl (E)-hexacos-3-enedioate
CID 118195406
methyl (E)-hexadec-11-enoate
CID 5364696
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
(Z)-16-methoxy-16-oxohexadec-7-enoic acid
CID 156891963
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440

Frequently Asked Questions

What is the IUPAC name of methyl 16-iodohexadec-11-enoate?
The IUPAC name of methyl 16-iodohexadec-11-enoate (CID 123758185) is methyl 16-iodohexadec-11-enoate.
What is the SMILES notation for methyl 16-iodohexadec-11-enoate?
The canonical SMILES for methyl 16-iodohexadec-11-enoate is COC(=O)CCCCCCCCCC=CCCCCI.
What is the InChIKey of methyl 16-iodohexadec-11-enoate?
The InChIKey is MCDKDDRHEBZNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31IO2/c1-20-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18/h6,8H,2-5,7,9-16H2,1H3.
What are the key properties of methyl 16-iodohexadec-11-enoate?
methyl 16-iodohexadec-11-enoate has a molecular weight of 394.34 g/mol, XLogP of 5.83, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 16-iodohexadec-11-enoate is sourced from PubChem (CID 123758185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).