iodanium pentanoate

C5H11IO2 — CID 87769963

IUPACiodanium pentanoate
SMILESCCCCC(=O)[O-].[IH2+]
InChIInChI=1S/C5H10O2.H2I/c1-2-3-4-5(6)7;/h2-4H2,1H3,(H,6,7);1H2/q;+1/p-1
InChIKeyLKAAOQQDIGAZSE-UHFFFAOYSA-M
MW230.04 g/mol
LogP-3.60
Rot. Bonds3

About iodanium pentanoate

iodanium pentanoate (PubChem CID 87769963) has the molecular formula C5H11IO2 and a molecular weight of 230.04 g/mol. Its IUPAC name is iodanium pentanoate.

Molecular Properties

Compound Nameiodanium pentanoate
PubChem CID87769963
Molecular FormulaC5H11IO2
Molecular Weight230.04 g/mol
Exact Mass229.98
IUPAC Nameiodanium pentanoate
SMILESCCCCC(=O)[O-].[IH2+]
InChIInChI=1S/C5H10O2.H2I/c1-2-3-4-5(6)7;/h2-4H2,1H3,(H,6,7);1H2/q;+1/p-1
InChIKeyLKAAOQQDIGAZSE-UHFFFAOYSA-M
XLogP-3.60
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.04
LogP ≤ 5-3.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

azanium tris(pentanoate)
CID 21124108
barium(2+);bis(pentanoate)
CID 14619942
tris(pentanoate);rhodium(3+)
CID 51036063
gold(3+);tris(pentanoate)
CID 157094863
gallium tris(pentanoate)
CID 173230335
methylazanium;pentanoate
CID 87904000
bis(octadecanoate);platinum(2+)
CID 87233709
CID 23623890
CID 23623890
octadecanoate
CID 3033836
4-oxopentanoate;pentanoate
CID 21431295
tetrakis(hexadecanoate);iridium
CID 173340545
diazanium bis(decanoate)
CID 141069575

Frequently Asked Questions

What is the IUPAC name of iodanium pentanoate?
The IUPAC name of iodanium pentanoate (CID 87769963) is iodanium pentanoate.
What is the SMILES notation for iodanium pentanoate?
The canonical SMILES for iodanium pentanoate is CCCCC(=O)[O-].[IH2+].
What is the InChIKey of iodanium pentanoate?
The InChIKey is LKAAOQQDIGAZSE-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10O2.H2I/c1-2-3-4-5(6)7;/h2-4H2,1H3,(H,6,7);1H2/q;+1/p-1.
What are the key properties of iodanium pentanoate?
iodanium pentanoate has a molecular weight of 230.04 g/mol, XLogP of -3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iodanium pentanoate is sourced from PubChem (CID 87769963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).