methyl (E)-19-iodononadec-18-enoate

C20H37IO2 — CID 13463205

IUPACmethyl (E)-19-iodononadec-18-enoate
SMILESCOC(=O)CCCCCCCCCCCCCCCC/C=C/I
InChIInChI=1S/C20H37IO2/c1-23-20(22)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21/h17,19H,2-16,18H2,1H3/b19-17+
InChIKeyZMEUSMJVXAPBKE-HTXNQAPBSA-N
MW436.42 g/mol
LogP7.35
Rot. Bonds17

About methyl (E)-19-iodononadec-18-enoate

methyl (E)-19-iodononadec-18-enoate (PubChem CID 13463205) has the molecular formula C20H37IO2 and a molecular weight of 436.42 g/mol. Its IUPAC name is methyl (E)-19-iodononadec-18-enoate.

Molecular Properties

Compound Namemethyl (E)-19-iodononadec-18-enoate
PubChem CID13463205
Molecular FormulaC20H37IO2
Molecular Weight436.42 g/mol
Exact Mass436.18
IUPAC Namemethyl (E)-19-iodononadec-18-enoate
SMILESCOC(=O)CCCCCCCCCCCCCCCC/C=C/I
InChIInChI=1S/C20H37IO2/c1-23-20(22)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21/h17,19H,2-16,18H2,1H3/b19-17+
InChIKeyZMEUSMJVXAPBKE-HTXNQAPBSA-N
XLogP7.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.42
LogP ≤ 57.35
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'}

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Related Compounds

methyl (E)-11-iodoundec-10-enoate
CID 12653836
dimethyl (E)-triacont-15-enedioate
CID 10767955
methyl 16-iodohexadec-11-enoate
CID 123758185
dimethyl (11E,13E,15E,17E,19E,21E)-dotriaconta-11,13,15,17,19,21-hexaenedioate
CID 12073776
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 (E)-19-iodononadec-18-enoate?
The IUPAC name of methyl (E)-19-iodononadec-18-enoate (CID 13463205) is methyl (E)-19-iodononadec-18-enoate.
What is the SMILES notation for methyl (E)-19-iodononadec-18-enoate?
The canonical SMILES for methyl (E)-19-iodononadec-18-enoate is COC(=O)CCCCCCCCCCCCCCCC/C=C/I.
What is the InChIKey of methyl (E)-19-iodononadec-18-enoate?
The InChIKey is ZMEUSMJVXAPBKE-HTXNQAPBSA-N. The full InChI is InChI=1S/C20H37IO2/c1-23-20(22)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21/h17,19H,2-16,18H2,1H3/b19-17+.
What are the key properties of methyl (E)-19-iodononadec-18-enoate?
methyl (E)-19-iodononadec-18-enoate has a molecular weight of 436.42 g/mol, XLogP of 7.35, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-19-iodononadec-18-enoate is sourced from PubChem (CID 13463205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).