sodium 2-iodododecanoate

C12H22INaO2 — CID 141360253

IUPACsodium 2-iodododecanoate
SMILESCCCCCCCCCCC(I)C(=O)[O-].[Na+]
InChIInChI=1S/C12H23IO2.Na/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15;/h11H,2-10H2,1H3,(H,14,15);/q;+1/p-1
InChIKeyNFSWNMNQLOPTLR-UHFFFAOYSA-M
MW348.20 g/mol
LogP0.07
Rot. Bonds10

About sodium 2-iodododecanoate

sodium 2-iodododecanoate (PubChem CID 141360253) has the molecular formula C12H22INaO2 and a molecular weight of 348.20 g/mol. Its IUPAC name is sodium 2-iodododecanoate.

Molecular Properties

Compound Namesodium 2-iodododecanoate
PubChem CID141360253
Molecular FormulaC12H22INaO2
Molecular Weight348.20 g/mol
Exact Mass348.06
IUPAC Namesodium 2-iodododecanoate
SMILESCCCCCCCCCCC(I)C(=O)[O-].[Na+]
InChIInChI=1S/C12H23IO2.Na/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15;/h11H,2-10H2,1H3,(H,14,15);/q;+1/p-1
InChIKeyNFSWNMNQLOPTLR-UHFFFAOYSA-M
XLogP0.07
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

sodium 2-iodononanoate
CID 141360284
potassium 2-iodononanoate
CID 141360310
disodium;2-undecylpropanedioate
CID 139411931
2-iodotetradecanoic acid
CID 536352
potassium;sodium;2-octylpropanedioate
CID 139411906
magnesium bis(2-methylnonanoate)
CID 175226104
2-iodododecanamide
CID 57350654
2,3-dioctadecylbutanedioate
CID 21183582
magnesium bis(2-propyldodecanoate)
CID 21393972
2-iododecanoyl 2-iododecanoate
CID 171061308
2-(tributylazaniumyl)dodecanoate
CID 20818039
2-butylnonanoate
CID 20977072

Frequently Asked Questions

What is the IUPAC name of sodium 2-iodododecanoate?
The IUPAC name of sodium 2-iodododecanoate (CID 141360253) is sodium 2-iodododecanoate.
What is the SMILES notation for sodium 2-iodododecanoate?
The canonical SMILES for sodium 2-iodododecanoate is CCCCCCCCCCC(I)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-iodododecanoate?
The InChIKey is NFSWNMNQLOPTLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H23IO2.Na/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15;/h11H,2-10H2,1H3,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 2-iodododecanoate?
sodium 2-iodododecanoate has a molecular weight of 348.20 g/mol, XLogP of 0.07, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-iodododecanoate is sourced from PubChem (CID 141360253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).