6-(carboniodidoylamino)hept-6-enoic acid

C8H12INO3 — CID 88991839

IUPAC6-(carboniodidoylamino)hept-6-enoic acid
SMILESC=C(CCCCC(=O)O)NC(=O)I
InChIInChI=1S/C8H12INO3/c1-6(10-8(9)13)4-2-3-5-7(11)12/h1-5H2,(H,10,13)(H,11,12)
InChIKeyBFYFOAUOHOIOBL-UHFFFAOYSA-N
MW297.09 g/mol
LogP2.29
Rot. Bonds6

About 6-(carboniodidoylamino)hept-6-enoic acid

6-(carboniodidoylamino)hept-6-enoic acid (PubChem CID 88991839) has the molecular formula C8H12INO3 and a molecular weight of 297.09 g/mol. Its IUPAC name is 6-(carboniodidoylamino)hept-6-enoic acid.

Molecular Properties

Compound Name6-(carboniodidoylamino)hept-6-enoic acid
PubChem CID88991839
Molecular FormulaC8H12INO3
Molecular Weight297.09 g/mol
Exact Mass296.99
IUPAC Name6-(carboniodidoylamino)hept-6-enoic acid
SMILESC=C(CCCCC(=O)O)NC(=O)I
InChIInChI=1S/C8H12INO3/c1-6(10-8(9)13)4-2-3-5-7(11)12/h1-5H2,(H,10,13)(H,11,12)
InChIKeyBFYFOAUOHOIOBL-UHFFFAOYSA-N
XLogP2.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.09
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tetraaluminum;tris(hexanedioic acid);tris(oxygen(2-))
CID 173437830
ethene;hexanedioic acid
CID 173462672
11-hydroxydodec-11-enoic acid
CID 23566131
4-(carboniodidoylamino)-4-oxobutanoic acid
CID 88991894
heptakis(decanedioic acid);ethene
CID 173236204
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
azane;hexanedioic acid
CID 14323449
heptadecanedioic acid
CID 3083765
tridecanedioic acid;undecanedioic acid
CID 158333715
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294

Frequently Asked Questions

What is the IUPAC name of 6-(carboniodidoylamino)hept-6-enoic acid?
The IUPAC name of 6-(carboniodidoylamino)hept-6-enoic acid (CID 88991839) is 6-(carboniodidoylamino)hept-6-enoic acid.
What is the SMILES notation for 6-(carboniodidoylamino)hept-6-enoic acid?
The canonical SMILES for 6-(carboniodidoylamino)hept-6-enoic acid is C=C(CCCCC(=O)O)NC(=O)I.
What is the InChIKey of 6-(carboniodidoylamino)hept-6-enoic acid?
The InChIKey is BFYFOAUOHOIOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12INO3/c1-6(10-8(9)13)4-2-3-5-7(11)12/h1-5H2,(H,10,13)(H,11,12).
What are the key properties of 6-(carboniodidoylamino)hept-6-enoic acid?
6-(carboniodidoylamino)hept-6-enoic acid has a molecular weight of 297.09 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(carboniodidoylamino)hept-6-enoic acid is sourced from PubChem (CID 88991839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).