(2-dodecanoyloxy-3-iodopropyl) dodecanoate

C27H51IO4 — CID 176888167

IUPAC(2-dodecanoyloxy-3-iodopropyl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(CI)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C27H51IO4/c1-3-5-7-9-11-13-15-17-19-21-26(29)31-24-25(23-28)32-27(30)22-20-18-16-14-12-10-8-6-4-2/h25H,3-24H2,1-2H3
InChIKeyIHVRHSYFHWRKJS-UHFFFAOYSA-N
MW566.61 g/mol
LogP8.72
Rot. Bonds24

About (2-dodecanoyloxy-3-iodopropyl) dodecanoate

(2-dodecanoyloxy-3-iodopropyl) dodecanoate (PubChem CID 176888167) has the molecular formula C27H51IO4 and a molecular weight of 566.61 g/mol. Its IUPAC name is (2-dodecanoyloxy-3-iodopropyl) dodecanoate.

Molecular Properties

Compound Name(2-dodecanoyloxy-3-iodopropyl) dodecanoate
PubChem CID176888167
Molecular FormulaC27H51IO4
Molecular Weight566.61 g/mol
Exact Mass566.28
IUPAC Name(2-dodecanoyloxy-3-iodopropyl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(CI)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C27H51IO4/c1-3-5-7-9-11-13-15-17-19-21-26(29)31-24-25(23-28)32-27(30)22-20-18-16-14-12-10-8-6-4-2/h25H,3-24H2,1-2H3
InChIKeyIHVRHSYFHWRKJS-UHFFFAOYSA-N
XLogP8.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.61
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944
2,3-di(octadecanoyloxy)propyl pentatriacontanoate
CID 165289673
(2-icosanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165230854
(2-henicosanoyloxy-3-octadecanoyloxypropyl) hexacosanoate
CID 165212588
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) hexacosanoate
CID 165224253
2,3-di(nonadecanoyloxy)propyl hexacosanoate
CID 165273505
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290
[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
CID 131775521
[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate
CID 131811828

Frequently Asked Questions

What is the IUPAC name of (2-dodecanoyloxy-3-iodopropyl) dodecanoate?
The IUPAC name of (2-dodecanoyloxy-3-iodopropyl) dodecanoate (CID 176888167) is (2-dodecanoyloxy-3-iodopropyl) dodecanoate.
What is the SMILES notation for (2-dodecanoyloxy-3-iodopropyl) dodecanoate?
The canonical SMILES for (2-dodecanoyloxy-3-iodopropyl) dodecanoate is CCCCCCCCCCCC(=O)OCC(CI)OC(=O)CCCCCCCCCCC.
What is the InChIKey of (2-dodecanoyloxy-3-iodopropyl) dodecanoate?
The InChIKey is IHVRHSYFHWRKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51IO4/c1-3-5-7-9-11-13-15-17-19-21-26(29)31-24-25(23-28)32-27(30)22-20-18-16-14-12-10-8-6-4-2/h25H,3-24H2,1-2H3.
What are the key properties of (2-dodecanoyloxy-3-iodopropyl) dodecanoate?
(2-dodecanoyloxy-3-iodopropyl) dodecanoate has a molecular weight of 566.61 g/mol, XLogP of 8.72, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-dodecanoyloxy-3-iodopropyl) dodecanoate is sourced from PubChem (CID 176888167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).