Basic information
- Standard SMILES
O=C(O)CCCCCCCCCCCCCCCI- InChIKey
RNTWMPKPEATMJA-UHFFFAOYSA-N- Molecular formula
- C16H31IO2
- Average molar mass
- 382.32 g/mol
- Monoisotopic mass
- 382.13687823
Overview
RN given refers to 125I-labeled cpd
Names & identifiers
- Preferred name
- 16-Iodohexadecanoic acid
- IUPAC
- 16-iodohexadecanoic acid
- English name
- IHDA
- Molecular formula
- C16H31IO2
- Molecular weight
- 382.32
Names & synonyms
16-Iodohexadecanoic acid16-iodo-hexadecanoic acid78774-43-3DTXSID60229290RefChem:79022DTXCID80151781Iodocetylic acidHexadecanoic acid, 16-iodo-2536-36-9omega-Iodohexadecanoic acidMBU032HVU2.omega.-iodohexadecanoic acid
Show more names
IHDA
UNII-MBU032HVU2starbld0042770SCHEMBL1477589CHEMBL2110684RNTWMPKPEATMJA-UHFFFAOYSA-NLMFA01090039Hexadecanoic acid, 16-(iodo-125I)-NS00125062
Database identifiers
- CAS
2536-36-9、78774-43-3- PubChem CID
- 41111
- DTXSID
DTXSID60229290- ChEMBL
CHEMBL2110684- UNII
- MBU032HVU2
Properties
Computed structural properties
- XLogP
- 7.1
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 15
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 195
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Halogenated fatty acids [FA0109]
Physicochemical properties
- Melting point
- 76 °C · 76 °C
- Boiling point
- 438.4 · 438.4±18.0 °C(Predicted)
- Density
- 1.249 · 1.249±0.06 g/cm3(Predicted)
- pka
- 4.78 · 4.78±0.10(Predicted)
- FDA UNII
- 32 HVU2 · MBU032HVU2
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
2 records
Linked notes
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