3-dodecanoyl-2,4,6-triiodobenzoic acid

C19H25I3O3 — CID 24835195

IUPAC3-dodecanoyl-2,4,6-triiodobenzoic acid
SMILESCCCCCCCCCCCC(=O)c1c(I)cc(I)c(C(=O)O)c1I
InChIInChI=1S/C19H25I3O3/c1-2-3-4-5-6-7-8-9-10-11-15(23)16-13(20)12-14(21)17(18(16)22)19(24)25/h12H,2-11H2,1H3,(H,24,25)
InChIKeyIUCSTIOMWCRTIK-UHFFFAOYSA-N
MW682.12 g/mol
LogP7.30
Rot. Bonds12

About 3-dodecanoyl-2,4,6-triiodobenzoic acid

3-dodecanoyl-2,4,6-triiodobenzoic acid (PubChem CID 24835195) has the molecular formula C19H25I3O3 and a molecular weight of 682.12 g/mol. Its IUPAC name is 3-dodecanoyl-2,4,6-triiodobenzoic acid.

Molecular Properties

Compound Name3-dodecanoyl-2,4,6-triiodobenzoic acid
PubChem CID24835195
Molecular FormulaC19H25I3O3
Molecular Weight682.12 g/mol
Exact Mass681.89
IUPAC Name3-dodecanoyl-2,4,6-triiodobenzoic acid
SMILESCCCCCCCCCCCC(=O)c1c(I)cc(I)c(C(=O)O)c1I
InChIInChI=1S/C19H25I3O3/c1-2-3-4-5-6-7-8-9-10-11-15(23)16-13(20)12-14(21)17(18(16)22)19(24)25/h12H,2-11H2,1H3,(H,24,25)
InChIKeyIUCSTIOMWCRTIK-UHFFFAOYSA-N
XLogP7.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.12
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(hexylamino)-2,4,6-triiodobenzoic acid
CID 24835180
1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one
CID 44571474
1-(2,4,6-trihydroxyphenyl)hexadecan-1-one
CID 23426751
1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
CID 15726207
1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one
CID 14160625
2-iodo-4-methoxy-6-pentanoylbenzoic acid
CID 142614419
1-(2,6-dimethylphenyl)nonan-1-one
CID 114026790
1-(2,4,6-trifluorophenyl)hexan-1-one
CID 43160560
2-(3,5-dihydroxy-2-octanoylphenyl)acetic acid
CID 10589878
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-phenylheptadecan-1-one
CID 577626
1-anthracen-9-ylhexadecan-1-one
CID 134887627

Frequently Asked Questions

What is the IUPAC name of 3-dodecanoyl-2,4,6-triiodobenzoic acid?
The IUPAC name of 3-dodecanoyl-2,4,6-triiodobenzoic acid (CID 24835195) is 3-dodecanoyl-2,4,6-triiodobenzoic acid.
What is the SMILES notation for 3-dodecanoyl-2,4,6-triiodobenzoic acid?
The canonical SMILES for 3-dodecanoyl-2,4,6-triiodobenzoic acid is CCCCCCCCCCCC(=O)c1c(I)cc(I)c(C(=O)O)c1I.
What is the InChIKey of 3-dodecanoyl-2,4,6-triiodobenzoic acid?
The InChIKey is IUCSTIOMWCRTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25I3O3/c1-2-3-4-5-6-7-8-9-10-11-15(23)16-13(20)12-14(21)17(18(16)22)19(24)25/h12H,2-11H2,1H3,(H,24,25).
What are the key properties of 3-dodecanoyl-2,4,6-triiodobenzoic acid?
3-dodecanoyl-2,4,6-triiodobenzoic acid has a molecular weight of 682.12 g/mol, XLogP of 7.30, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecanoyl-2,4,6-triiodobenzoic acid is sourced from PubChem (CID 24835195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).