29-iodononacosanoic acid

C29H57IO2 — CID 87686347

IUPAC29-iodononacosanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCI
InChIInChI=1S/C29H57IO2/c30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29(31)32/h1-28H2,(H,31,32)
InChIKeyWMNYJBXZKRWEQR-UHFFFAOYSA-N
MW564.68 g/mol
LogP11.04
Rot. Bonds28

About 29-iodononacosanoic acid

29-iodononacosanoic acid (PubChem CID 87686347) has the molecular formula C29H57IO2 and a molecular weight of 564.68 g/mol. Its IUPAC name is 29-iodononacosanoic acid.

Molecular Properties

Compound Name29-iodononacosanoic acid
PubChem CID87686347
Molecular FormulaC29H57IO2
Molecular Weight564.68 g/mol
Exact Mass564.34
IUPAC Name29-iodononacosanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCI
InChIInChI=1S/C29H57IO2/c30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29(31)32/h1-28H2,(H,31,32)
InChIKeyWMNYJBXZKRWEQR-UHFFFAOYSA-N
XLogP11.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds28
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.68
LogP ≤ 511.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}

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Related Compounds

6-iodohexanoic acid
CID 12827948
30-iodotriacontanoic acid
CID 87685904
25-iodopentacosanoic acid
CID 87683779
14-iodotetradec-7-enoic acid
CID 54286068
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
tridecanedioic acid;undecanedioic acid
CID 158333715
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965

Frequently Asked Questions

What is the IUPAC name of 29-iodononacosanoic acid?
The IUPAC name of 29-iodononacosanoic acid (CID 87686347) is 29-iodononacosanoic acid.
What is the SMILES notation for 29-iodononacosanoic acid?
The canonical SMILES for 29-iodononacosanoic acid is O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCI.
What is the InChIKey of 29-iodononacosanoic acid?
The InChIKey is WMNYJBXZKRWEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57IO2/c30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29(31)32/h1-28H2,(H,31,32).
What are the key properties of 29-iodononacosanoic acid?
29-iodononacosanoic acid has a molecular weight of 564.68 g/mol, XLogP of 11.04, 28 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 29-iodononacosanoic acid is sourced from PubChem (CID 87686347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).