methyl 10-iodooctadecanoate

C19H37IO2 — CID 15157108

IUPACmethyl 10-iodooctadecanoate
SMILESCCCCCCCCC(I)CCCCCCCCC(=O)OC
InChIInChI=1S/C19H37IO2/c1-3-4-5-6-9-12-15-18(20)16-13-10-7-8-11-14-17-19(21)22-2/h18H,3-17H2,1-2H3
InChIKeyAYSJSISCOVZAAI-UHFFFAOYSA-N
MW424.41 g/mol
LogP6.83
Rot. Bonds16

About methyl 10-iodooctadecanoate

methyl 10-iodooctadecanoate (PubChem CID 15157108) has the molecular formula C19H37IO2 and a molecular weight of 424.41 g/mol. Its IUPAC name is methyl 10-iodooctadecanoate.

Molecular Properties

Compound Namemethyl 10-iodooctadecanoate
PubChem CID15157108
Molecular FormulaC19H37IO2
Molecular Weight424.41 g/mol
Exact Mass424.18
IUPAC Namemethyl 10-iodooctadecanoate
SMILESCCCCCCCCC(I)CCCCCCCCC(=O)OC
InChIInChI=1S/C19H37IO2/c1-3-4-5-6-9-12-15-18(20)16-13-10-7-8-11-14-17-19(21)22-2/h18H,3-17H2,1-2H3
InChIKeyAYSJSISCOVZAAI-UHFFFAOYSA-N
XLogP6.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.41
LogP ≤ 56.83
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'}

Analyze methyl 10-iodooctadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
methyl 17-methyltetracosanoate
CID 91697154
methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl (13R)-13-methoxynonadecanoate
CID 163048020
methyl 7-methyldodecanoate
CID 162457531
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478

Frequently Asked Questions

What is the IUPAC name of methyl 10-iodooctadecanoate?
The IUPAC name of methyl 10-iodooctadecanoate (CID 15157108) is methyl 10-iodooctadecanoate.
What is the SMILES notation for methyl 10-iodooctadecanoate?
The canonical SMILES for methyl 10-iodooctadecanoate is CCCCCCCCC(I)CCCCCCCCC(=O)OC.
What is the InChIKey of methyl 10-iodooctadecanoate?
The InChIKey is AYSJSISCOVZAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37IO2/c1-3-4-5-6-9-12-15-18(20)16-13-10-7-8-11-14-17-19(21)22-2/h18H,3-17H2,1-2H3.
What are the key properties of methyl 10-iodooctadecanoate?
methyl 10-iodooctadecanoate has a molecular weight of 424.41 g/mol, XLogP of 6.83, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-iodooctadecanoate is sourced from PubChem (CID 15157108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).