30-iodotriacontanoic acid

C30H59IO2 — CID 87685904

IUPAC30-iodotriacontanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCI
InChIInChI=1S/C30H59IO2/c31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30(32)33/h1-29H2,(H,32,33)
InChIKeyOAHJGCXGYOWBDW-UHFFFAOYSA-N
MW578.70 g/mol
LogP11.43
Rot. Bonds29

About 30-iodotriacontanoic acid

30-iodotriacontanoic acid (PubChem CID 87685904) has the molecular formula C30H59IO2 and a molecular weight of 578.70 g/mol. Its IUPAC name is 30-iodotriacontanoic acid.

Molecular Properties

Compound Name30-iodotriacontanoic acid
PubChem CID87685904
Molecular FormulaC30H59IO2
Molecular Weight578.70 g/mol
Exact Mass578.36
IUPAC Name30-iodotriacontanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCI
InChIInChI=1S/C30H59IO2/c31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30(32)33/h1-29H2,(H,32,33)
InChIKeyOAHJGCXGYOWBDW-UHFFFAOYSA-N
XLogP11.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds29
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.70
LogP ≤ 511.43
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

29-iodononacosanoic acid
CID 87686347
6-iodohexanoic acid
CID 12827948
25-iodopentacosanoic acid
CID 87683779
14-iodotetradec-7-enoic acid
CID 54286068
tridecanedioic acid;undecanedioic acid
CID 158333715
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
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965

Frequently Asked Questions

What is the IUPAC name of 30-iodotriacontanoic acid?
The IUPAC name of 30-iodotriacontanoic acid (CID 87685904) is 30-iodotriacontanoic acid.
What is the SMILES notation for 30-iodotriacontanoic acid?
The canonical SMILES for 30-iodotriacontanoic acid is O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCI.
What is the InChIKey of 30-iodotriacontanoic acid?
The InChIKey is OAHJGCXGYOWBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59IO2/c31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30(32)33/h1-29H2,(H,32,33).
What are the key properties of 30-iodotriacontanoic acid?
30-iodotriacontanoic acid has a molecular weight of 578.70 g/mol, XLogP of 11.43, 29 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 30-iodotriacontanoic acid is sourced from PubChem (CID 87685904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).