3,4,9-triiodonon-1-ene-1,1-diol

C9H15I3O2 — CID 118275824

IUPAC3,4,9-triiodonon-1-ene-1,1-diol
SMILESOC(O)=CC(I)C(I)CCCCCI
InChIInChI=1S/C9H15I3O2/c10-5-3-1-2-4-7(11)8(12)6-9(13)14/h6-8,13-14H,1-5H2
InChIKeyGVVRFPCYNZMAFO-UHFFFAOYSA-N
MW535.93 g/mol
LogP4.55
Rot. Bonds7

About 3,4,9-triiodonon-1-ene-1,1-diol

3,4,9-triiodonon-1-ene-1,1-diol (PubChem CID 118275824) has the molecular formula C9H15I3O2 and a molecular weight of 535.93 g/mol. Its IUPAC name is 3,4,9-triiodonon-1-ene-1,1-diol.

Molecular Properties

Compound Name3,4,9-triiodonon-1-ene-1,1-diol
PubChem CID118275824
Molecular FormulaC9H15I3O2
Molecular Weight535.93 g/mol
Exact Mass535.82
IUPAC Name3,4,9-triiodonon-1-ene-1,1-diol
SMILESOC(O)=CC(I)C(I)CCCCCI
InChIInChI=1S/C9H15I3O2/c10-5-3-1-2-4-7(11)8(12)6-9(13)14/h6-8,13-14H,1-5H2
InChIKeyGVVRFPCYNZMAFO-UHFFFAOYSA-N
XLogP4.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.93
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

3,9-diiodonon-1-ene-1,1,2-triol
CID 118276205
1,8-diiodononane
CID 168864675
(1R)-1,11-diiodoundecan-1-amine
CID 138602869
1,2,11-triiodoundecane
CID 19808234
1,7-diiodooctane
CID 168864689
1,11-diiodoundecane
CID 4060847
(2S)-8-iodooctan-2-ol
CID 139766789
2,3,6-triiodohexane-1,1-diol
CID 118276244
2-amino-8-iodooctanoic acid
CID 86114195
2,3,6-triiodohexane-1,1,1-triol
CID 118276139
1-iodo-21-methyldocosane
CID 140840720
2-tert-butyl-11-iodoundecanoic acid
CID 88526895

Frequently Asked Questions

What is the IUPAC name of 3,4,9-triiodonon-1-ene-1,1-diol?
The IUPAC name of 3,4,9-triiodonon-1-ene-1,1-diol (CID 118275824) is 3,4,9-triiodonon-1-ene-1,1-diol.
What is the SMILES notation for 3,4,9-triiodonon-1-ene-1,1-diol?
The canonical SMILES for 3,4,9-triiodonon-1-ene-1,1-diol is OC(O)=CC(I)C(I)CCCCCI.
What is the InChIKey of 3,4,9-triiodonon-1-ene-1,1-diol?
The InChIKey is GVVRFPCYNZMAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15I3O2/c10-5-3-1-2-4-7(11)8(12)6-9(13)14/h6-8,13-14H,1-5H2.
What are the key properties of 3,4,9-triiodonon-1-ene-1,1-diol?
3,4,9-triiodonon-1-ene-1,1-diol has a molecular weight of 535.93 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,9-triiodonon-1-ene-1,1-diol is sourced from PubChem (CID 118275824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).