[3-[2-(3-iodophenoxy)acetyl]oxy-2-oxopropyl] 2-(3-iodophenoxy)acetate;[3-[2-(4-iodophenoxy)acetyl]oxy-2-oxopropyl] 2-(4-iodophenoxy)acetate;[2-oxo-3-[13-(2,4,6-triiodophenoxy)tridec-3-enoyloxy]propyl] 13-(2,4,6-triiodophenoxy)tridec-3-enoate;[2-oxo-3-[10-(2,4,6-triiodophenoxy)undecanoyloxy]propyl] 10-(2,4,6-triiodophenoxy)undecanoate

C116H132I16O28 — CID 157414347

IUPAC[3-[2-(3-iodophenoxy)acetyl]oxy-2-oxopropyl] 2-(3-iodophenoxy)acetate;[3-[2-(4-iodophenoxy)acetyl]oxy-2-oxopropyl] 2-(4-iodophenoxy)acetate;[2-oxo-3-[13-(2,4,6-triiodophenoxy)tridec-3-enoyloxy]propyl] 13-(2,4,6-triiodophenoxy)tridec-3-enoate;[2-oxo-3-[10-(2,4,6-triiodophenoxy)undecanoyloxy]propyl] 10-(2,4,6-triiodophenoxy)undecanoate
SMILESCC(CCCCCCCCC(=O)OCC(=O)COC(=O)CCCCCCCCC(C)Oc1c(I)cc(I)cc1I)Oc1c(I)cc(I)cc1I.O=C(COC(=O)CC=CCCCCCCCCCOc1c(I)cc(I)cc1I)COC(=O)CC=CCCCCCCCCCOc1c(I)cc(I)cc1I.O=C(COC(=O)COc1ccc(I)cc1)COC(=O)COc1ccc(I)cc1.O=C(COC(=O)COc1cccc(I)c1)COC(=O)COc1cccc(I)c1
InChIInChI=1S/C41H52I6O7.C37H48I6O7.2C19H16I2O7/c42-31-25-34(44)40(35(45)26-31)51-23-19-15-11-7-3-1-5-9-13-17-21-38(49)53-29-33(48)30-54-39(50)22-18-14-10-6-2-4-8-12-16-20-24-52-41-36(46)27-32(43)28-37(41)47;1-25(49-36-30(40)19-27(38)20-31(36)41)15-11-7-3-5-9-13-17-34(45)47-23-29(44)24-48-35(46)18-14-10-6-4-8-12-16-26(2)50-37-32(42)21-28(39)22-33(37)43;20-13-1-5-16(6-2-13)25-11-18(23)27-9-15(22)10-28-19(24)12-26-17-7-3-14(21)4-8-17;20-13-3-1-5-16(7-13)25-11-18(23)27-9-15(22)10-28-19(24)12-26-17-6-2-4-14(21)8-17/h13-14,17-18,25-28H,1-12,15-16,19-24,29-30H2;19-22,25-26H,3-18,23-24H2,1-2H3;2*1-8H,9-12H2
InChIKeyBOQXRQWHFVGRBF-UHFFFAOYSA-N
MW4004.77 g/mol
LogP32.03
Rot. Bonds76

About [3-[2-(3-iodophenoxy)acetyl]oxy-2-oxopropyl] 2-(3-iodophenoxy)acetate;[3-[2-(4-iodophenoxy)acetyl]oxy-2-oxopropyl] 2-(4-iodophenoxy)acetate;[2-oxo-3-[13-(2,4,6-triiodophenoxy)tridec-3-enoyloxy]propyl] 13-(2,4,6-triiodophenoxy)tridec-3-enoate;[2-oxo-3-[10-(2,4,6-triiodophenoxy)undecanoyloxy]propyl] 10-(2,4,6-triiodophenoxy)undecanoate

[3-[2-(3-iodophenoxy)acetyl]oxy-2-oxopropyl] 2-(3-iodophenoxy)acetate;[3-[2-(4-iodophenoxy)acetyl]oxy-2-oxopropyl] 2-(4-iodophenoxy)acetate;[2-oxo-3-[13-(2,4,6-triiodophenoxy)tridec-3-enoyloxy]propyl] 13-(2,4,6-triiodophenoxy)tridec-3-enoate;[2-oxo-3-[10-(2,4,6-triiodophenoxy)undecanoyloxy]propyl] 10-(2,4,6-triiodophenoxy)undecanoate (PubChem CID 157414347) has the molecular formula C116H132I16O28 and a molecular weight of 4004.77 g/mol. Its IUPAC name is [3-[2-(3-iodophenoxy)acetyl]oxy-2-oxopropyl] 2-(3-iodophenoxy)acetate;[3-[2-(4-iodophenoxy)acetyl]oxy-2-oxopropyl] 2-(4-iodophenoxy)acetate;[2-oxo-3-[13-(2,4,6-triiodophenoxy)tridec-3-enoyloxy]propyl] 13-(2,4,6-triiodophenoxy)tridec-3-enoate;[2-oxo-3-[10-(2,4,6-triiodophenoxy)undecanoyloxy]propyl] 10-(2,4,6-triiodophenoxy)undecanoate.

Molecular Properties

Compound Name[3-[2-(3-iodophenoxy)acetyl]oxy-2-oxopropyl] 2-(3-iodophenoxy)acetate;[3-[2-(4-iodophenoxy)acetyl]oxy-2-oxopropyl] 2-(4-iodophenoxy)acetate;[2-oxo-3-[13-(2,4,6-triiodophenoxy)tridec-3-enoyloxy]propyl] 13-(2,4,6-triiodophenoxy)tridec-3-enoate;[2-oxo-3-[10-(2,4,6-triiodophenoxy)undecanoyloxy]propyl] 10-(2,4,6-triiodophenoxy)undecanoate
PubChem CID157414347
Molecular FormulaC116H132I16O28
Molecular Weight4004.77 g/mol
Exact Mass4003.36
IUPAC Name[3-[2-(3-iodophenoxy)acetyl]oxy-2-oxopropyl] 2-(3-iodophenoxy)acetate;[3-[2-(4-iodophenoxy)acetyl]oxy-2-oxopropyl] 2-(4-iodophenoxy)acetate;[2-oxo-3-[13-(2,4,6-triiodophenoxy)tridec-3-enoyloxy]propyl] 13-(2,4,6-triiodophenoxy)tridec-3-enoate;[2-oxo-3-[10-(2,4,6-triiodophenoxy)undecanoyloxy]propyl] 10-(2,4,6-triiodophenoxy)undecanoate
SMILESCC(CCCCCCCCC(=O)OCC(=O)COC(=O)CCCCCCCCC(C)Oc1c(I)cc(I)cc1I)Oc1c(I)cc(I)cc1I.O=C(COC(=O)CC=CCCCCCCCCCOc1c(I)cc(I)cc1I)COC(=O)CC=CCCCCCCCCCOc1c(I)cc(I)cc1I.O=C(COC(=O)COc1ccc(I)cc1)COC(=O)COc1ccc(I)cc1.O=C(COC(=O)COc1cccc(I)c1)COC(=O)COc1cccc(I)c1
InChIInChI=1S/C41H52I6O7.C37H48I6O7.2C19H16I2O7/c42-31-25-34(44)40(35(45)26-31)51-23-19-15-11-7-3-1-5-9-13-17-21-38(49)53-29-33(48)30-54-39(50)22-18-14-10-6-2-4-8-12-16-20-24-52-41-36(46)27-32(43)28-37(41)47;1-25(49-36-30(40)19-27(38)20-31(36)41)15-11-7-3-5-9-13-17-34(45)47-23-29(44)24-48-35(46)18-14-10-6-4-8-12-16-26(2)50-37-32(42)21-28(39)22-33(37)43;20-13-1-5-16(6-2-13)25-11-18(23)27-9-15(22)10-28-19(24)12-26-17-7-3-14(21)4-8-17;20-13-3-1-5-16(7-13)25-11-18(23)27-9-15(22)10-28-19(24)12-26-17-6-2-4-14(21)8-17/h13-14,17-18,25-28H,1-12,15-16,19-24,29-30H2;19-22,25-26H,3-18,23-24H2,1-2H3;2*1-8H,9-12H2
InChIKeyBOQXRQWHFVGRBF-UHFFFAOYSA-N
XLogP32.03
TPSA352.52 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds76
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004004.77
LogP ≤ 532.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [3-[2-(3-iodophenoxy)acetyl]oxy-2-oxopropyl] 2-(3-iodophenoxy)acetate;[3-[2-(4-iodophenoxy)acetyl]oxy-2-oxopropyl] 2-(4-iodophenoxy)acetate;[2-oxo-3-[13-(2,4,6-triiodophenoxy)tridec-3-enoyloxy]propyl] 13-(2,4,6-triiodophenoxy)tridec-3-enoate;[2-oxo-3-[10-(2,4,6-triiodophenoxy)undecanoyloxy]propyl] 10-(2,4,6-triiodophenoxy)undecanoate with MolForge

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Related Compounds

[(Z)-4-[26-(2,4,6-triiodophenoxy)hexacosanoyloxy]but-2-enyl] 26-(2,4,6-triiodophenoxy)hexacosanoate
CID 11491893
methyl 11-(4-iodophenoxy)undecanoate
CID 58773804
16-(2,4,6-triiodophenoxy)hexadecanoic acid
CID 22939823
7-(2,4,6-triiodophenoxy)heptanoic acid
CID 22939822
(3-octadec-10-enoyloxy-2-oxopropyl) octadec-9-enoate
CID 90892549
ethyl 8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridecanoate
CID 22759222
[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-oxopropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146628744
[4-[(Z)-undec-5-enoxy]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 67948233
5-(2,4,6-triiodophenoxy)pentanoic acid
CID 43128706
(2-octoxy-2-oxoethyl) docos-13-enoate
CID 54449363
(2-docos-13-enoxy-2-oxoethyl) docos-13-enoate
CID 54445813
15-methylhexadecyl icos-13-enoate
CID 166098140

Frequently Asked Questions

What is the IUPAC name of [3-[2-(3-iodophenoxy)acetyl]oxy-2-oxopropyl] 2-(3-iodophenoxy)acetate;[3-[2-(4-iodophenoxy)acetyl]oxy-2-oxopropyl] 2-(4-iodophenoxy)acetate;[2-oxo-3-[13-(2,4,6-triiodophenoxy)tridec-3-enoyloxy]propyl] 13-(2,4,6-triiodophenoxy)tridec-3-enoate;[2-oxo-3-[10-(2,4,6-triiodophenoxy)undecanoyloxy]propyl] 10-(2,4,6-triiodophenoxy)undecanoate?
The IUPAC name of [3-[2-(3-iodophenoxy)acetyl]oxy-2-oxopropyl] 2-(3-iodophenoxy)acetate;[3-[2-(4-iodophenoxy)acetyl]oxy-2-oxopropyl] 2-(4-iodophenoxy)acetate;[2-oxo-3-[13-(2,4,6-triiodophenoxy)tridec-3-enoyloxy]propyl] 13-(2,4,6-triiodophenoxy)tridec-3-enoate;[2-oxo-3-[10-(2,4,6-triiodophenoxy)undecanoyloxy]propyl] 10-(2,4,6-triiodophenoxy)undecanoate (CID 157414347) is [3-[2-(3-iodophenoxy)acetyl]oxy-2-oxopropyl] 2-(3-iodophenoxy)acetate;[3-[2-(4-iodophenoxy)acetyl]oxy-2-oxopropyl] 2-(4-iodophenoxy)acetate;[2-oxo-3-[13-(2,4,6-triiodophenoxy)tridec-3-enoyloxy]propyl] 13-(2,4,6-triiodophenoxy)tridec-3-enoate;[2-oxo-3-[10-(2,4,6-triiodophenoxy)undecanoyloxy]propyl] 10-(2,4,6-triiodophenoxy)undecanoate.
What is the SMILES notation for [3-[2-(3-iodophenoxy)acetyl]oxy-2-oxopropyl] 2-(3-iodophenoxy)acetate;[3-[2-(4-iodophenoxy)acetyl]oxy-2-oxopropyl] 2-(4-iodophenoxy)acetate;[2-oxo-3-[13-(2,4,6-triiodophenoxy)tridec-3-enoyloxy]propyl] 13-(2,4,6-triiodophenoxy)tridec-3-enoate;[2-oxo-3-[10-(2,4,6-triiodophenoxy)undecanoyloxy]propyl] 10-(2,4,6-triiodophenoxy)undecanoate?
The canonical SMILES for [3-[2-(3-iodophenoxy)acetyl]oxy-2-oxopropyl] 2-(3-iodophenoxy)acetate;[3-[2-(4-iodophenoxy)acetyl]oxy-2-oxopropyl] 2-(4-iodophenoxy)acetate;[2-oxo-3-[13-(2,4,6-triiodophenoxy)tridec-3-enoyloxy]propyl] 13-(2,4,6-triiodophenoxy)tridec-3-enoate;[2-oxo-3-[10-(2,4,6-triiodophenoxy)undecanoyloxy]propyl] 10-(2,4,6-triiodophenoxy)undecanoate is CC(CCCCCCCCC(=O)OCC(=O)COC(=O)CCCCCCCCC(C)Oc1c(I)cc(I)cc1I)Oc1c(I)cc(I)cc1I.O=C(COC(=O)CC=CCCCCCCCCCOc1c(I)cc(I)cc1I)COC(=O)CC=CCCCCCCCCCOc1c(I)cc(I)cc1I.O=C(COC(=O)COc1ccc(I)cc1)COC(=O)COc1ccc(I)cc1.O=C(COC(=O)COc1cccc(I)c1)COC(=O)COc1cccc(I)c1.
What is the InChIKey of [3-[2-(3-iodophenoxy)acetyl]oxy-2-oxopropyl] 2-(3-iodophenoxy)acetate;[3-[2-(4-iodophenoxy)acetyl]oxy-2-oxopropyl] 2-(4-iodophenoxy)acetate;[2-oxo-3-[13-(2,4,6-triiodophenoxy)tridec-3-enoyloxy]propyl] 13-(2,4,6-triiodophenoxy)tridec-3-enoate;[2-oxo-3-[10-(2,4,6-triiodophenoxy)undecanoyloxy]propyl] 10-(2,4,6-triiodophenoxy)undecanoate?
The InChIKey is BOQXRQWHFVGRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52I6O7.C37H48I6O7.2C19H16I2O7/c42-31-25-34(44)40(35(45)26-31)51-23-19-15-11-7-3-1-5-9-13-17-21-38(49)53-29-33(48)30-54-39(50)22-18-14-10-6-2-4-8-12-16-20-24-52-41-36(46)27-32(43)28-37(41)47;1-25(49-36-30(40)19-27(38)20-31(36)41)15-11-7-3-5-9-13-17-34(45)47-23-29(44)24-48-35(46)18-14-10-6-4-8-12-16-26(2)50-37-32(42)21-28(39)22-33(37)43;20-13-1-5-16(6-2-13)25-11-18(23)27-9-15(22)10-28-19(24)12-26-17-7-3-14(21)4-8-17;20-13-3-1-5-16(7-13)25-11-18(23)27-9-15(22)10-28-19(24)12-26-17-6-2-4-14(21)8-17/h13-14,17-18,25-28H,1-12,15-16,19-24,29-30H2;19-22,25-26H,3-18,23-24H2,1-2H3;2*1-8H,9-12H2.
What are the key properties of [3-[2-(3-iodophenoxy)acetyl]oxy-2-oxopropyl] 2-(3-iodophenoxy)acetate;[3-[2-(4-iodophenoxy)acetyl]oxy-2-oxopropyl] 2-(4-iodophenoxy)acetate;[2-oxo-3-[13-(2,4,6-triiodophenoxy)tridec-3-enoyloxy]propyl] 13-(2,4,6-triiodophenoxy)tridec-3-enoate;[2-oxo-3-[10-(2,4,6-triiodophenoxy)undecanoyloxy]propyl] 10-(2,4,6-triiodophenoxy)undecanoate?
[3-[2-(3-iodophenoxy)acetyl]oxy-2-oxopropyl] 2-(3-iodophenoxy)acetate;[3-[2-(4-iodophenoxy)acetyl]oxy-2-oxopropyl] 2-(4-iodophenoxy)acetate;[2-oxo-3-[13-(2,4,6-triiodophenoxy)tridec-3-enoyloxy]propyl] 13-(2,4,6-triiodophenoxy)tridec-3-enoate;[2-oxo-3-[10-(2,4,6-triiodophenoxy)undecanoyloxy]propyl] 10-(2,4,6-triiodophenoxy)undecanoate has a molecular weight of 4004.77 g/mol, XLogP of 32.03, 76 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3-iodophenoxy)acetyl]oxy-2-oxopropyl] 2-(3-iodophenoxy)acetate;[3-[2-(4-iodophenoxy)acetyl]oxy-2-oxopropyl] 2-(4-iodophenoxy)acetate;[2-oxo-3-[13-(2,4,6-triiodophenoxy)tridec-3-enoyloxy]propyl] 13-(2,4,6-triiodophenoxy)tridec-3-enoate;[2-oxo-3-[10-(2,4,6-triiodophenoxy)undecanoyloxy]propyl] 10-(2,4,6-triiodophenoxy)undecanoate is sourced from PubChem (CID 157414347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).