2,3-dihydroxypropyl 10,11-dibromoundecanoate

C14H26Br2O4 — CID 71387928

IUPAC2,3-dihydroxypropyl 10,11-dibromoundecanoate
SMILESO=C(CCCCCCCCC(Br)CBr)OCC(O)CO
InChIInChI=1S/C14H26Br2O4/c15-9-12(16)7-5-3-1-2-4-6-8-14(19)20-11-13(18)10-17/h12-13,17-18H,1-11H2
InChIKeyXHWIQEPIPQEKLJ-UHFFFAOYSA-N
MW418.17 g/mol
LogP3.16
Rot. Bonds13

About 2,3-dihydroxypropyl 10,11-dibromoundecanoate

2,3-dihydroxypropyl 10,11-dibromoundecanoate (PubChem CID 71387928) has the molecular formula C14H26Br2O4 and a molecular weight of 418.17 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 10,11-dibromoundecanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 10,11-dibromoundecanoate
PubChem CID71387928
Molecular FormulaC14H26Br2O4
Molecular Weight418.17 g/mol
Exact Mass416.02
IUPAC Name2,3-dihydroxypropyl 10,11-dibromoundecanoate
SMILESO=C(CCCCCCCCC(Br)CBr)OCC(O)CO
InChIInChI=1S/C14H26Br2O4/c15-9-12(16)7-5-3-1-2-4-6-8-14(19)20-11-13(18)10-17/h12-13,17-18H,1-11H2
InChIKeyXHWIQEPIPQEKLJ-UHFFFAOYSA-N
XLogP3.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.17
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxypropyl 24,25-dihydroxypentacosanoate
CID 87511702
2,3-dihydroxypropyl 10,11-dihydroxyundecanoate
CID 18431994
bis(2,3-dihydroxypropyl) icosanedioate
CID 14631093
2,3-dihydroxypropyl 12-methyltridecanoate
CID 10828227
[(2S)-2,3-dihydroxypropyl] 13-methyltetradecanoate
CID 51543807
2,3-dihydroxypropyl 13-methyltetradecanoate
CID 10852911
[(2R)-2,3-dihydroxypropyl] 34-hydroxytetratriacontanoate
CID 162985486
[(2R)-2,3-dihydroxypropyl] octanoate;ethane
CID 71627387
8-(2,3-dihydroxypropoxy)-8-oxooctanoic acid
CID 51136413
17-(2,3-dihydroxypropoxy)-11-methyl-17-oxoheptadecanoic acid
CID 88538294
2,3-dihydroxypropyl 16-octadecyltetratriacontanoate
CID 122583425
2,3-dihydroxypropyl octadecanoate
CID 159321215

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 10,11-dibromoundecanoate?
The IUPAC name of 2,3-dihydroxypropyl 10,11-dibromoundecanoate (CID 71387928) is 2,3-dihydroxypropyl 10,11-dibromoundecanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 10,11-dibromoundecanoate?
The canonical SMILES for 2,3-dihydroxypropyl 10,11-dibromoundecanoate is O=C(CCCCCCCCC(Br)CBr)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 10,11-dibromoundecanoate?
The InChIKey is XHWIQEPIPQEKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26Br2O4/c15-9-12(16)7-5-3-1-2-4-6-8-14(19)20-11-13(18)10-17/h12-13,17-18H,1-11H2.
What are the key properties of 2,3-dihydroxypropyl 10,11-dibromoundecanoate?
2,3-dihydroxypropyl 10,11-dibromoundecanoate has a molecular weight of 418.17 g/mol, XLogP of 3.16, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 10,11-dibromoundecanoate is sourced from PubChem (CID 71387928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).