2-iodotetradecanedioic acid

C14H25IO4 — CID 87580198

IUPAC2-iodotetradecanedioic acid
SMILESO=C(O)CCCCCCCCCCCC(I)C(=O)O
InChIInChI=1S/C14H25IO4/c15-12(14(18)19)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h12H,1-11H2,(H,16,17)(H,18,19)
InChIKeyIGARMCWWLSSXOH-UHFFFAOYSA-N
MW384.25 g/mol
LogP4.25
Rot. Bonds13

About 2-iodotetradecanedioic acid

2-iodotetradecanedioic acid (PubChem CID 87580198) has the molecular formula C14H25IO4 and a molecular weight of 384.25 g/mol. Its IUPAC name is 2-iodotetradecanedioic acid.

Molecular Properties

Compound Name2-iodotetradecanedioic acid
PubChem CID87580198
Molecular FormulaC14H25IO4
Molecular Weight384.25 g/mol
Exact Mass384.08
IUPAC Name2-iodotetradecanedioic acid
SMILESO=C(O)CCCCCCCCCCCC(I)C(=O)O
InChIInChI=1S/C14H25IO4/c15-12(14(18)19)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h12H,1-11H2,(H,16,17)(H,18,19)
InChIKeyIGARMCWWLSSXOH-UHFFFAOYSA-N
XLogP4.25
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 54.25
H-Bond Donors ≤ 52
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

2-iodotetradecanoic acid
CID 536352
hexadecane-1,6,7,16-tetracarboxylic acid
CID 90941074
henicosane-1,11,21-tricarboxylic acid
CID 12632759
2-hydroxynonanedioic acid
CID 12760708
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
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 2-iodotetradecanedioic acid?
The IUPAC name of 2-iodotetradecanedioic acid (CID 87580198) is 2-iodotetradecanedioic acid.
What is the SMILES notation for 2-iodotetradecanedioic acid?
The canonical SMILES for 2-iodotetradecanedioic acid is O=C(O)CCCCCCCCCCCC(I)C(=O)O.
What is the InChIKey of 2-iodotetradecanedioic acid?
The InChIKey is IGARMCWWLSSXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25IO4/c15-12(14(18)19)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h12H,1-11H2,(H,16,17)(H,18,19).
What are the key properties of 2-iodotetradecanedioic acid?
2-iodotetradecanedioic acid has a molecular weight of 384.25 g/mol, XLogP of 4.25, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodotetradecanedioic acid is sourced from PubChem (CID 87580198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).