(E)-19-(125I)iodo-3,3-dimethylnonadec-18-enoic acid

C21H39IO2 — CID 5462006

IUPAC(E)-19-(125I)iodo-3,3-dimethylnonadec-18-enoic acid
SMILESCC(C)(CCCCCCCCCCCCCC/C=C/[125I])CC(=O)O
InChIInChI=1S/C21H39IO2/c1-21(2,19-20(23)24)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-22/h16,18H,3-15,17,19H2,1-2H3,(H,23,24)/b18-16+/i22-2
InChIKeyXEVPORCYSZLLRH-RBAGODEHSA-N
MW448.45 g/mol
LogP7.90
Rot. Bonds17

About (E)-19-(125I)iodo-3,3-dimethylnonadec-18-enoic acid

(E)-19-(125I)iodo-3,3-dimethylnonadec-18-enoic acid (PubChem CID 5462006) has the molecular formula C21H39IO2 and a molecular weight of 448.45 g/mol. Its IUPAC name is (E)-19-(125I)iodo-3,3-dimethylnonadec-18-enoic acid.

Molecular Properties

Compound Name(E)-19-(125I)iodo-3,3-dimethylnonadec-18-enoic acid
PubChem CID5462006
Molecular FormulaC21H39IO2
Molecular Weight448.45 g/mol
Exact Mass448.20
IUPAC Name(E)-19-(125I)iodo-3,3-dimethylnonadec-18-enoic acid
SMILESCC(C)(CCCCCCCCCCCCCC/C=C/[125I])CC(=O)O
InChIInChI=1S/C21H39IO2/c1-21(2,19-20(23)24)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-22/h16,18H,3-15,17,19H2,1-2H3,(H,23,24)/b18-16+/i22-2
InChIKeyXEVPORCYSZLLRH-RBAGODEHSA-N
XLogP7.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.45
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-19-(125I)iodo-3,3-dimethylnonadec-18-enoic acid?
The IUPAC name of (E)-19-(125I)iodo-3,3-dimethylnonadec-18-enoic acid (CID 5462006) is (E)-19-(125I)iodo-3,3-dimethylnonadec-18-enoic acid.
What is the SMILES notation for (E)-19-(125I)iodo-3,3-dimethylnonadec-18-enoic acid?
The canonical SMILES for (E)-19-(125I)iodo-3,3-dimethylnonadec-18-enoic acid is CC(C)(CCCCCCCCCCCCCC/C=C/[125I])CC(=O)O.
What is the InChIKey of (E)-19-(125I)iodo-3,3-dimethylnonadec-18-enoic acid?
The InChIKey is XEVPORCYSZLLRH-RBAGODEHSA-N. The full InChI is InChI=1S/C21H39IO2/c1-21(2,19-20(23)24)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-22/h16,18H,3-15,17,19H2,1-2H3,(H,23,24)/b18-16+/i22-2.
What are the key properties of (E)-19-(125I)iodo-3,3-dimethylnonadec-18-enoic acid?
(E)-19-(125I)iodo-3,3-dimethylnonadec-18-enoic acid has a molecular weight of 448.45 g/mol, XLogP of 7.90, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-19-(125I)iodo-3,3-dimethylnonadec-18-enoic acid is sourced from PubChem (CID 5462006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).